Crystallography Open Database

Information card for entry 4087544

Preview

Coordinates	4087544.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H60 B2 Cl3 F8 O2 Os P3
Calculated formula	C70 H60 B2 Cl3 F8 O2 Os P3
SMILES	[Os]123456([P](c7ccccc7)(c7ccccc7)c7ccccc7)([P](c7ccccc7)(c7ccccc7)c7ccccc7)[c]78[cH]5[cH]3[cH]4[cH]1[c]67C(C(=C2)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)CC\8=C\C(=O)OCC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].ClC(Cl)Cl
Title of publication	Reactions of Osmium Hydrido Alkenylcarbyne with Allenoates: Insertion and [3 + 2] Annulation
Authors of publication	Zhou, Xiaoxi; He, Xiehua; Lin, Jianfeng; Zhuo, Qingde; Chen, Zhixin; Zhang, Hong; Wang, Jianbo; Xia, Haiping
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	9
Pages of publication	1742
a	19.7718 ± 0.0008 Å
b	23.4779 ± 0.0009 Å
c	14.3128 ± 0.0004 Å
α	90°
β	110.442 ± 0.001°
γ	90°
Cell volume	6225.6 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
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	0.0899
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1436
Weighted residual factors for all reflections included in the refinement	0.1725
Goodness-of-fit parameter for all reflections included in the refinement	1.125
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
236843 (current)	2019-11-24	cif/ Adding structures of 4087538, 4087539, 4087540, 4087541, 4087542, 4087543, 4087544 via cif-deposit CGI script.	4087544.cif