Crystallography Open Database

Information card for entry 4345191

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Structure parameters

Formula	C54 H86 Cl2 N2 O24 P2 Ti6
Calculated formula	C54 H86 Cl2 N2 O24 P2 Ti6
SMILES	c1(ccccc1)P12=[O][Ti]345([O]=C(c6cc(ncc6)Cl)O[Ti]67([O](C(C)C)[Ti](O1)(OC(C)C)([O]47)O[Ti]147([O]=P(c8ccccc8)(O6)O[Ti]6(OC(C)C)([O](C(C)C)[Ti](O2)([O]=C(c2cc(ncc2)Cl)O1)(OC(C)C)([O]4C(C)C)[O]76)O5)OC(C)C)(OC(C)C)[O]3C(C)C)OC(C)C
Title of publication	Cocrystal of {Ti4} and {Ti6} Clusters with Enhanced Photochemical Properties
Authors of publication	Wang, Jian-Fang; Fang, Wei-Hui; Li, Dong-Sheng; Zhang, Lei; Zhang, Jian
Journal of publication	Inorganic Chemistry
Year of publication	2017
a	14.0105 ± 0.0006 Å
b	18.584 ± 0.0008 Å
c	16.6925 ± 0.0012 Å
α	90°
β	118.648 ± 0.004°
γ	90°
Cell volume	3814.2 ± 0.4 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	0.1115
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for significantly intense reflections	0.1342
Weighted residual factors for all reflections included in the refinement	0.1679
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4345191.cif
191982	2017-02-11	cif/ Adding structures of 4345190, 4345191, 4345192 via cif-deposit CGI script.	4345191.cif