Crystallography Open Database

Information card for entry 1554770

Preview

Coordinates	1554770.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H22.75 N O4.88 S2
Calculated formula	C70 H22.734 N O4.867 S2
SMILES	O[C@H]1c2c3c4c5c6c7c8c9c%10c7c7c5c5c3c1c1c3c5c7c5c%10c7c%10c9c9c%11c8c8c6c4c4c6c8c%11c8c%11c9c%10c9c%10c7c5c3c([C@H]1O)c%10[C@H](O)c9c%11c1c8c6c(c24)c2C(=O)N(Cc12)c1ccc(cc1)C(C)(C)C.O.S=C=S.O[C@@H]1c2c3c4c5c6c7c8c9c%10c7c7c5c5c3c1c1c3c5c7c5c%10c7c%10c9c9c%11c8c8c6c4c4c6c8c%11c8c%11c9c%10c9c%10c7c5c3c([C@@H]1O)c%10[C@@H](O)c9c%11c1c8c6c(c24)c2C(=O)N(Cc12)c1ccc(cc1)C(C)(C)C.O.S=C=S
Title of publication	Synthesis of an open-cage fullerene-based unidirectional H-bonding network and its coordination with titanium
Authors of publication	Zhang, Hao; Su, Jie; Pan, Changwang; Lu, Xing; Gan, Liangbing
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	9
Pages of publication	1397
a	14.4203 ± 0.0002 Å
b	27.3088 ± 0.0004 Å
c	10.3569 ± 0.0001 Å
α	90°
β	94.182 ± 0.001°
γ	90°
Cell volume	4067.7 ± 0.09 Å³
Cell temperature	180 ± 0.1 K
Ambient diffraction temperature	180 ± 0.1 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0451
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1187
Weighted residual factors for all reflections included in the refinement	0.1202
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
238110 (current)	2019-11-24	cif/ Adding structures of 1554768, 1554769, 1554770, 1554771, 1554772 via cif-deposit CGI script.	1554770.cif