Crystallography Open Database

Information card for entry 4075779

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Coordinates	Coordinates are not available: file is not found.
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H53 Cl N5 Re
Calculated formula	C52 H53 Cl N5 Re
SMILES	[Re](Cl)(C#[N]c1c(cccc1C)C)(C#[N]c1c(cccc1C)C)(C#[N]c1c(cccc1C)C)(C#[N]c1c(cccc1C)C)C#[N]c1c(cccc1C)C.c1ccc(cc1)C
Title of publication	Spectroscopic and Computational Investigations of the Temperature-Dependent Emission Behavior of [Re(CNx)5Cl] and [Re(CNx)6]+Complexes
Authors of publication	Villegas, John M.; Stoyanov, Stanislav R.; Reibenspies, Joseph H.; Rillema, D. Paul
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	3
Pages of publication	395
a	10.159 ± 0.004 Å
b	21.548 ± 0.004 Å
c	21.411 ± 0.004 Å
α	90°
β	92.286 ± 0.003°
γ	90°
Cell volume	4683 ± 2 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
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	0.0699
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.137
Weighted residual factors for all reflections included in the refinement	0.1506
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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