Crystallography Open Database

Information card for entry 7059158

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Coordinates	7059158.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Trimer Trip
Formula	C232 H458 F6 N36 Na12 O217 S12
Calculated formula	C232 H224 F6 N36 O70 S12
SMILES	C12c3ccccc3C(c3ccccc13)c1c2c(OCCCS(=O)(=O)[O-])c2CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8Cc9c(OCCCS(=O)(=O)[O-])c%10C%11c%12c(C(c%13c%11cccc%13)c%10c(OCCCS(=O)(=O)[O-])c9CN9C(=O)N(CN%10C(=O)N(CN%11C(=O)N(Cc2c1OCCCS(=O)(=O)[O-])C3(C)C4%11C)C5C6%10)C7(C89C)C)cccc%12.C12c3ccccc3C(c3ccccc13)c1c2c(c2c(c1OCCCS(=O)(=O)[O-])CN1C(=O)N3CN4C(N5CN6C(N7Cc8c(c9C%10c%11c(C(c%12c%10cccc%12)c9c(c8CN8C(=O)N(CN9C(=O)N(CN%10C(=O)N(C2)C1(C)C3%10C)C4C59)C6(C78C)C)OCCCS(=O)(=O)[O-])cccc%11)OCCCS(=O)(=O)[O-])=O)=O)OCCCS(=O)(=O)[O-].C(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])CCCOc1c2C3c4c(C(c5c3cccc5)c2c(OCCCS(=O)(=O)[O-])c2CN3C(=O)N5CN6C(=O)N7CN8C(=O)N9Cc%10c(OCCCS(=O)(=O)[O-])c%11C%12c%13ccccc%13C(c%13ccccc%12%13)c%11c(OCCCS(=O)(=O)[O-])c%10CN%10C(=O)N(CN%11C(N(CN%12C(N(Cc12)C3(C)C5%12C)=O)C6C7%11)=O)C8(C9%10C)C)cccc4.C(C(=O)[O-])(F)(F)F
Title of publication	Triptycene walled glycoluril trimer: synthesis and recognition properties
Authors of publication	Ndendjio, Sandra Zebaze; Liu, Wenjin; Yvanez, Nicolas; Meng, Zihui; Zavalij, Peter Y.; Isaacs, Lyle
Journal of publication	New Journal of Chemistry
Year of publication	2020
Journal volume	44
Journal issue	2
Pages of publication	338 - 345
a	29.369 ± 0.002 Å
b	29.369 ± 0.002 Å
c	50.089 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	43204 ± 5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.099
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1044
Weighted residual factors for all reflections included in the refinement	0.1158
Goodness-of-fit parameter for all reflections included in the refinement	1.286
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
257747 (current)	2020-10-06	cif/ Updating files of 7059158 Original log message: Adding full bibliography for 7059158.cif.	7059158.cif
247787	2020-02-04	cif/ Updating files of 7059158 Original log message: Adding full bibliography for 7059158.cif.	7059158.cif
244798	2019-11-29	cif/ Adding structures of 7059158 via cif-deposit CGI script.	7059158.cif