Crystallography Open Database

Information card for entry 4086939

Preview

Coordinates	4086939.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H28 Br3 O Os P
Calculated formula	C33 H28 Br3 O Os P
SMILES	[Os](Br)(Br)(Br)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([OH2])#CC=C(c1ccccc1)c1ccccc1
Title of publication	Reactions of Osmium Carbyne Complexes OsCl3(≡CR)(PPh3)2 (R = CH═CPh2, CH2Ar) with Bromine and Hydrogen Peroxide
Authors of publication	Bai, Wei; Lee, Ka-Ho; Hung, Wai Yiu; Sung, Herman H. Y.; Williams, Ian D.; Lin, Zhenyang; Jia, Guochen
Journal of publication	Organometallics
Year of publication	2017
Journal volume	36
Journal issue	3
Pages of publication	657
a	9.8517 ± 0.0002 Å
b	10.3571 ± 0.0002 Å
c	29.9335 ± 0.0007 Å
α	90°
β	98.04 ± 0.002°
γ	90°
Cell volume	3024.24 ± 0.11 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	6
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	0.0266
Residual factor for significantly intense reflections	0.0226
Weighted residual factors for significantly intense reflections	0.0489
Weighted residual factors for all reflections included in the refinement	0.0506
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
193627 (current)	2017-03-04	cif/ Updating files of 4086939, 4086940, 4086941 Original log message: Adding full bibliography for 4086939--4086941.cif.	4086939.cif
190677	2017-01-19	cif/ Adding structures of 4086939, 4086940, 4086941 via cif-deposit CGI script.	4086939.cif