Crystallography Open Database

Information card for entry 7001950

7001949 << 7001950 >> 7001951

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Structure parameters

Formula	C21 H25 Cl N2
Calculated formula	C21 H25 Cl N2
SMILES	c1n(cc[n+]1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[Cl-]
Title of publication	Synthesis and structure of early transition metal NHC complexes
Authors of publication	Lorber, Christian; Vendier, Laure
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	35
Pages of publication	6972
a	16.238 ± 0.0018 Å
b	16.3664 ± 0.0016 Å
c	16.563 ± 0.0018 Å
α	93.658 ± 0.009°
β	116.037 ± 0.011°
γ	90.853 ± 0.009°
Cell volume	3942.4 ± 0.8 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2065
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.0606
Weighted residual factors for all reflections included in the refinement	0.0871
Goodness-of-fit parameter for all reflections included in the refinement	0.738
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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