Crystallography Open Database

Information card for entry 1547171

Preview

Coordinates	1547171.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H11 N O11 Os3 S
Calculated formula	C21 H11 N O11 Os3 S
SMILES	[Os]12([Os]34([Os]([n]5c6c4cccc6sc5)(C#[O])(C#[O])(C#[O])C3(C(=[O]2)OCC)C1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Alkyne activation and polyhedral reorganization in benzothiazolate-capped osmium clusters on reaction with diethyl acetylenedicarboxylate (DEAD) and ethyl propiolate
Authors of publication	Mahid Uddin, Kh.; Chowdhury, Md. Arshad H.; Kamal Hossain, Md.; Ghosh, Shishir; Tocher, Derek A.; Richmond, Michael G.; Kabir, Shariff E.
Journal of publication	Dalton Trans.
Year of publication	2017
Journal volume	46
Journal issue	39
Pages of publication	13597 - 13609
a	10.2041 ± 0.0008 Å
b	10.8173 ± 0.0008 Å
c	11.4433 ± 0.0009 Å
α	76.534 ± 0.001°
β	80.93 ± 0.001°
γ	81.651 ± 0.001°
Cell volume	1205.27 ± 0.16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0282
Residual factor for significantly intense reflections	0.026
Weighted residual factors for significantly intense reflections	0.0584
Weighted residual factors for all reflections included in the refinement	0.0593
Goodness-of-fit parameter for all reflections included in the refinement	1.113
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
282777 (current)	2023-04-20	cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M.	1547171.cif
200869	2017-09-14	cif/ Adding structures of 1547171, 1547172, 1547173, 1547174 via cif-deposit CGI script.	1547171.cif