Crystallography Open Database

Information card for entry 4112877

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Structure parameters

Formula	C50 H72 N6 P2
Calculated formula	C50 H72 N6 P2
SMILES	p1(n(/c(=c2\n(p(n2c2c(cc(cc2C)C)C)N(C(C)C)C(C)C)c2c(cc(cc2C)C)C)n1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)N(C(C)C)C(C)C
Title of publication	A Stable Four-Membered N-Heterocyclic Carbene
Authors of publication	Emmanuelle Despagnet-Ayoub; Robert H. Grubbs
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	10198 - 10199
a	13.7626 ± 0.0006 Å
b	16.2123 ± 0.0008 Å
c	21.7085 ± 0.001 Å
α	90°
β	101.342 ± 0.001°
γ	90°
Cell volume	4749.1 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.095
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.0728
Weighted residual factors for all reflections included in the refinement	0.077
Goodness-of-fit parameter for all reflections included in the refinement	1.445
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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