Crystallography Open Database

Information card for entry 7044989

Preview

Coordinates	7044989.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H52 N3 P2 Re
Calculated formula	C36 H52 N3 P2 Re
SMILES	[Re]12([P](C(C)C)(C(C)C)c3c(N2c2ccc(C)cc2[P]1(C(C)C)C(C)C)ccc(C)c3)(#N)(C#[N]c1c(C)cccc1C)C
Title of publication	High-valent nitridorhenium(v) complexes containing PNP ligands: implications of ligand flexibility.
Authors of publication	Lambic, Nikola S.; Sommer, Roger D.; Ison, Elon A.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	3
Pages of publication	758 - 768
a	13.7663 ± 0.0005 Å
b	14.165 ± 0.0004 Å
c	35.8694 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	6994.5 ± 0.4 Å³
Cell temperature	101 ± 2 K
Ambient diffraction temperature	101.6 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0508
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0648
Weighted residual factors for all reflections included in the refinement	0.0686
Goodness-of-fit parameter for all reflections included in the refinement	1.114
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
230061 (current)	2019-11-17	cif/ Updating files of 7044989, 7044990, 7044991 Original log message: Adding full bibliography for 7044989--7044991.cif.	7044989.cif
204064	2017-12-08	cif/ Adding structures of 7044989, 7044990, 7044991 via cif-deposit CGI script.	7044989.cif