Crystallography Open Database

Information card for entry 7710467

Preview

Coordinates	7710467.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H31 Cl3 O P2 Re
Calculated formula	C34 H32 Cl3 O P2 Re
SMILES	[Re]1(Cl)(Cl)(Cl)([P](c2ccccc2)(c2ccccc2)C)Oc2c(=C1C[P+](c1ccccc1)(C)c1ccccc1)cccc2
Title of publication	α-Rhenabenzofuran with nonaromatic T<sub>0</sub> and aromatic S<sub>1</sub> states.
Authors of publication	Tang, Junping; Wang, Yilun; Bai, Wei; Zhou, Yan; Yu, Wenyan; Li, Yang
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2022
Journal volume	51
Journal issue	24
Pages of publication	9495 - 9500
a	9.653 ± 0.003 Å
b	9.994 ± 0.003 Å
c	17.068 ± 0.005 Å
α	96.175 ± 0.011°
β	99.797 ± 0.011°
γ	95.144 ± 0.011°
Cell volume	1603.3 ± 0.8 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 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	0.038
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0898
Weighted residual factors for all reflections included in the refinement	0.0934
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
276609 (current)	2022-07-06	cif/ Updating files of 7710467 Original log message: Adding full bibliography for 7710467.cif.	7710467.cif
275965	2022-06-11	cif/ Adding structures of 7710467 via cif-deposit CGI script.	7710467.cif