Crystallography Open Database

Information card for entry 4088936

Preview

Coordinates	4088936.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H56 I O P4 Re
Calculated formula	C65 H56 I O P4 Re
SMILES	[Re]12(I)([P](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([P](C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)=C=CC(O)(c1ccccc1)c1ccccc1
Title of publication	Synthesis of Rhenium Vinylidene and Carbyne Complexes from Reactions of [Re(dppm)3]I with Terminal Alkynes and Alkynols
Authors of publication	Chan, Ka Wing; Bai, Wei; Lee, Kui Fun; Lee, Ka-Ho; Sung, Herman H. Y.; Williams, Ian D.; Lin, Zhenyang; Jia, Guochen
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	20
Pages of publication	3520
a	24.364 ± 0.0004 Å
b	11.3618 ± 0.0001 Å
c	20.4318 ± 0.0003 Å
α	90°
β	109.061 ± 0.002°
γ	90°
Cell volume	5345.8 ± 0.14 Å³
Cell temperature	173 ± 0.14 K
Ambient diffraction temperature	173 ± 0.14 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	0.046
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0911
Weighted residual factors for all reflections included in the refinement	0.0957
Goodness-of-fit parameter for all reflections included in the refinement	1.005
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
237892 (current)	2019-11-24	cif/ Adding structures of 4088933, 4088934, 4088935, 4088936 via cif-deposit CGI script.	4088936.cif