Crystallography Open Database

Information card for entry 1568015

Preview

Coordinates	1568015.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H38 Cl3 P2 Re
Calculated formula	C42 H38 Cl3 P2 Re
SMILES	[Re]12(Cl)(Cl)(Cl)([CH]([P+](C)(c3ccccc3)c3ccccc3)=C1c1ccccc1)[CH]([P+](C)(c1ccccc1)c1ccccc1)=C2c1ccccc1
Title of publication	Synthesis and characterization of bi(metallacycloprop-1-ene) complexes.
Authors of publication	Bai, Wei; Tsang, Long Yiu; Wang, Yilun; Li, Yang; Sung, Herman H. Y.; Williams, Ian D.; Jia, Guochen
Journal of publication	Chemical science
Year of publication	2022
Journal volume	14
Journal issue	1
Pages of publication	96 - 102
a	23.4928 ± 0.0003 Å
b	11.58031 ± 0.00015 Å
c	13.76598 ± 0.00019 Å
α	90°
β	90°
γ	90°
Cell volume	3745.09 ± 0.09 Å³
Cell temperature	220.02 ± 0.1 K
Ambient diffraction temperature	220.02 ± 0.1 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0394
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.0996
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
281339 (current)	2023-03-04	cif/ Updating files of 1568013, 1568014, 1568015 Original log message: Adding full bibliography for 1568013--1568015.cif.	1568015.cif
279549	2022-11-25	cif/ Adding structures of 1568013, 1568014, 1568015 via cif-deposit CGI script.	1568015.cif