Crystallography Open Database

Information card for entry 1570642

Preview

Coordinates	1570642.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H26 O12 Ti2
Calculated formula	C20 H26 O12 Ti2
SMILES	c12c(cccc1)[O]1[Ti]3(O2)(OCCO3)(OCCO)[O]2c3c(cccc3)O[Ti]312(OCCO3)OCCO
Title of publication	All-catecholate-stabilized black titanium-oxo clusters for efficient photothermal conversion.
Authors of publication	Hou, Jinle; Huang, Nahui; Acharya, Dinesh; Liu, Yuxin; Zhu, Jiaying; Teng, Jiaxin; Wang, Zhi; Qu, Konggang; Zhang, Xianxi; Sun, Di
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	7
Pages of publication	2655 - 2664
a	9.0139 ± 0.0015 Å
b	14.186 ± 0.002 Å
c	8.9545 ± 0.0014 Å
α	90°
β	90.487 ± 0.007°
γ	90°
Cell volume	1145 ± 0.3 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
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	0.0472
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1198
Weighted residual factors for all reflections included in the refinement	0.1218
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
290128 (current)	2024-03-04	cif/ Updating files of 1570642, 1570643, 1570644, 1570645 Original log message: Adding full bibliography for 1570642--1570645.cif.	1570642.cif
288660	2024-01-04	cif/ Adding structures of 1570642, 1570643, 1570644, 1570645 via cif-deposit CGI script.	1570642.cif