Crystallography Open Database

Information card for entry 7130249

Preview

Coordinates	7130249.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H53 N7 O6 Os
Calculated formula	C39 H53 N7 O6 Os
SMILES	[Os]1(Oc2c(c3oc4c([n]13)cccc4)cc(N(=O)=O)cc2)(Nc1ccc(O)cc1)(C#N)(C#N)C#N.[N+](CCCC)(CCCC)(CCCC)CCCC.OC
Title of publication	Oxidative C-O bond cleavage of dihydroxybenzenes and conversion of coordinated cyanide to carbonyl by a luminescent Os(VI) cyanonitrido complex
Authors of publication	Xiang, Jing; Zhu, Jiang; Zhou, Miaomiao; Liu, Lu-Lu; Wang, Li-Xin; Peng, Min; Hou, Bi-Shun; Yiu, Shek-Man; To, Wai-Pong; Che, Chi-Ming; LAU, Kai Chung; Lau, Tai-Chu
Journal of publication	Chemical Communications
Year of publication	2022
a	33.5994 ± 0.0016 Å
b	12.6388 ± 0.0005 Å
c	26.005 ± 0.0012 Å
α	90°
β	126.456 ± 0.001°
γ	90°
Cell volume	8882.2 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0546
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0854
Weighted residual factors for all reflections included in the refinement	0.0949
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
276110 (current)	2022-06-21	cif/ Adding structures of 7130248, 7130249 via cif-deposit CGI script.	7130249.cif