Crystallography Open Database

Information card for entry 1569129

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Coordinates	1569129.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C204 H188 N76 O66 U6
Calculated formula	C204 H188 N76 O66 U6
SMILES	C(=O)(c1ccc(cc1)C[n+]1ccc(cc1)c1ccncc1)O[U]12(=O)(=O)([O]3[U]4(=O)(=O)(O[U]3(=O)(=O)(O1)([OH2])[O]=C1N3C5N6C(=O)N7C5N1CN1C5C8N(CN9C(=O)N%10CN%11C(=O)N%12CN%13C(N%14C%15C%13N(C(=O)N%15CN%13C(=O)N%15CN%16C(=O)N%17CN%18C(=O)N(C3)C3C%18N(C(=O)N3C6)CN3C%17C%16N(C3=O)CN3C%15C%13N(C3=O)C%14)CN3C%12C%11N(C3=O)CN3C%10C9N(C3=O)CN8C1=O)=[O][U]13(=O)(=O)([O]6[U](=O)(=O)(O1)(OC(=O)c1ccc(cc1)C[n+]1ccc(cc1)c1ccncc1)([O]=C(c1ccc(cc1)C[n+]1ccc(cc1)c1ccncc1)O[U]16(=O)(=O)(O3)[O]=C(c3ccc(cc3)C[n+]3ccc(cc3)c3ccncc3)O1)[OH2])[OH2])C(=O)N5C7)(OC(c1ccc(cc1)C[n+]1ccc(cc1)c1ccncc1)=[O]2)[O]=C(c1ccc(cc1)C[n+]1ccc(cc1)c1ccncc1)O4)[OH2].C1(=O)N2C3C4N1CN1C5C6N(C1=O)CN1C7C8N9CN%10C(=O)N%11CN%12C(=O)N%13C%14C%12N(C(=O)N%14CN%12C(=O)N%14CN%15C(=O)N%16CN%17C(=O)N(C2)C2C%17N(C(=O)N2CN3C(=O)N4CN5C(=O)N6CN7C9=O)CN2C%16C%15N(C2=O)CN2C%14C%12N(C2=O)C%13)CN2C%11C%10N(C2=O)CN8C1=O
Title of publication	Colossal negative thermal expansion in a cucurbit[8]uril-enabled uranyl-organic polythreading framework <i>via</i> thermally induced relaxation.
Authors of publication	Jin, Qiu-Yan; Liang, Yuan-Yuan; Zhang, Zhi-Hui; Meng, Liao; Geng, Jun-Shan; Hu, Kong-Qiu; Yu, Ji-Pan; Chai, Zhi-Fang; Mei, Lei; Shi, Wei-Qun
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	23
Pages of publication	6330 - 6340
a	50.174 ± 0.002 Å
b	17.1013 ± 0.0007 Å
c	36.5414 ± 0.0018 Å
α	90°
β	126.54 ± 0.001°
γ	90°
Cell volume	25191.1 ± 1.9 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.063
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1001
Weighted residual factors for all reflections included in the refinement	0.1133
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71076 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
284907 (current)	2023-07-05	cif/ Updating files of 1569127, 1569128, 1569129, 1569130, 1569131, 1569132, 1569133, 1569134, 1569135, 1569136, 1569137, 1569138, 1569139, 1569140, 1569141, 1569142, 1569143, 1569144, 1569145, 1569146, 1569147, 1569148, 1569149, 1569150, 1569151, 1569152, 1569153, 1569154, 1569155, 1569156, 1569157, 1569158, 1569159 Original log message: Adding full bibliography for 1569127--1569159.cif.	1569129.cif
283696	2023-05-12	cif/ Adding structures of 1569127, 1569128, 1569129, 1569130, 1569131, 1569132, 1569133, 1569134, 1569135, 1569136, 1569137, 1569138, 1569139, 1569140, 1569141 via cif-deposit CGI script.	1569129.cif