Crystallography Open Database

Information card for entry 7127800

Preview

Coordinates	7127800.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H34 Cl3 O P2 Re
Calculated formula	C36 H34 Cl3 O P2 Re
SMILES	[Re]12([O]=C(c3c(C2=[CH]1[P+](C)(c1ccccc1)c1ccccc1)cccc3)C)(Cl)(Cl)(Cl)[P](c1ccccc1)(c1ccccc1)C
Title of publication	One-pot syntheses of rhena-2-benzopyrylium complexes with a fused metallacyclopropene unit.
Authors of publication	Bao, Xiao; Li, Yang; Bai, Wei; Zhou, Yan; Wang, Yilun; Sun, Yue; Jiang, Jingyang
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	13
Pages of publication	1643 - 1646
a	17.1481 ± 0.0006 Å
b	11.9633 ± 0.0007 Å
c	17.0822 ± 0.0006 Å
α	90°
β	108.29 ± 0.004°
γ	90°
Cell volume	3327.3 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 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	0.0387
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0664
Weighted residual factors for all reflections included in the refinement	0.0693
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation probe	x-ray
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
262492 (current)	2021-03-05	cif/ Updating files of 7127799, 7127800 Original log message: Adding full bibliography for 7127799--7127800.cif.	7127800.cif
260956	2021-01-15	cif/ Adding structures of 7127799, 7127800 via cif-deposit CGI script.	7127800.cif