Crystallography Open Database

Information card for entry 4082547

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Coordinates	4082547.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 N P S
Calculated formula	C22 H18 N P S
SMILES	S=P(Cc1nc2c(cc1)cccc2)(c1ccccc1)c1ccccc1
Title of publication	Structure, Bonding, and Reactivity of Room-Temperature-Stable Lithium Chloride Carbenoids
Authors of publication	Kupper, Claudia; Molitor, Sebastian; Gessner, Viktoria H.
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	1
Pages of publication	347
a	9.964 ± 0.0002 Å
b	16.355 ± 0.0004 Å
c	22.0192 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3588.28 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0432
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.0724
Weighted residual factors for all reflections included in the refinement	0.0787
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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