Crystallography Open Database

Information card for entry 4003334

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Structure parameters

Formula	C52 H88 N2 O26 P2 S2 Ti6
Calculated formula	C52 H88 N2 O26 P2 S2 Ti6
SMILES	n1cccc(S23=[O][Ti]456([O]7[Ti]8(O2)([O]4C(C)C)(OC(C)C)[O](C(C)C)[Ti]27([O]=3)(O[Ti]347([O]9[Ti]%10([O]=S(c%11cccnc%11)(=[O]3)O[Ti]9(O6)([O]%10C(C)C)(OC(C)C)[O]=P(c3ccccc3)(O7)O8)([O]4C(C)C)(OC(C)C)[O]=P(c3ccccc3)(O5)O2)OC(C)C)OC(C)C)OC(C)C)c1
Title of publication	Titanium–Oxo Cluster Based Precise Assembly for Multidimensional Materials
Authors of publication	Fang, Wei-Hui; Wang, Jian-Fang; Zhang, Lei; Zhang, Jian
Journal of publication	Chemistry of Materials
Year of publication	2017
Journal volume	29
Journal issue	7
Pages of publication	2681
a	14.4746 ± 0.0004 Å
b	14.8614 ± 0.0004 Å
c	20.4638 ± 0.0006 Å
α	90°
β	124.016 ± 0.002°
γ	90°
Cell volume	3648.8 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0591
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1346
Weighted residual factors for all reflections included in the refinement	0.1494
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301811 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure.	4003334.cif
264242	2021-04-16	cif/4 Fixing some Z values and formulae	4003334.cif
231525	2019-11-22	cif/ Adding structures of 4003333, 4003334, 4003335, 4003336, 4003337, 4003338, 4003339, 4003340, 4003341, 4003342, 4003343, 4003344, 4003345, 4003346, 4003347, 4003348, 4003349 via cif-deposit CGI script.	4003334.cif