Crystallography Open Database

Information card for entry 4110199

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Structure parameters

Formula	C74 H102 N4 P4
Calculated formula	C74 H102 N4 P4
SMILES	P1(P(P=C2N(CCN2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)CC(=C(C1)C)C)P=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.c1(ccccc1)C.c1(ccccc1)C
Title of publication	NHC-Mediated Aggregation of P4: Isolation of a P12 Cluster
Authors of publication	Jason D. Masuda; Wolfgang W. Schoeller; Bruno Donnadieu; Guy Bertrand
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	14180 - 14181
a	11.982 ± 0.008 Å
b	13.397 ± 0.009 Å
c	23.717 ± 0.016 Å
α	74.896 ± 0.009°
β	80.328 ± 0.009°
γ	70.51 ± 0.008°
Cell volume	3451 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.2041
Residual factor for significantly intense reflections	0.0842
Weighted residual factors for significantly intense reflections	0.1522
Weighted residual factors for all reflections included in the refinement	0.2016
Goodness-of-fit parameter for all reflections included in the refinement	0.944
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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