Crystallography Open Database

Information card for entry 7057616

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Structure parameters

Formula	C63 H76 O17 P4 Ti4
Calculated formula	C63 H76 O17 P4 Ti4
Title of publication	A photoactive {Ti16} metal–organic capsule: structural, photoelectrochemical and photocatalytic properties
Authors of publication	Huang, Yang; Zou, Guo-Dong; Li, Hua-Min; Cui, Ying; Fan, Yang
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	17
Pages of publication	14079
a	12.6584 ± 0.0005 Å
b	16.2449 ± 0.0006 Å
c	33.8431 ± 0.0012 Å
α	90°
β	96.617 ± 0.003°
γ	90°
Cell volume	6912.9 ± 0.4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
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	0.1037
Residual factor for significantly intense reflections	0.0696
Weighted residual factors for significantly intense reflections	0.175
Weighted residual factors for all reflections included in the refinement	0.2
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7057616.cif
230288	2019-11-17	cif/ Updating files of 7057615, 7057616 Original log message: Adding full bibliography for 7057615--7057616.cif.	7057616.cif
209386	2018-08-04	cif/ Adding structures of 7057615, 7057616 via cif-deposit CGI script.	7057616.cif