Crystallography Open Database

Information card for entry 4079630

Preview

Coordinates	4079630.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H56 N2 P2
Calculated formula	C37 H56 N2 P2
SMILES	C1N(c2cccc3cccc(c23)N1CP(C1CCCCC1)C1CCCCC1)CP(C1CCCCC1)C1CCCCC1
Title of publication	Dihydroperimidine-Derived N-Heterocyclic Pincer Carbene Complexes via Double C‒H Activation
Authors of publication	Hill, Anthony F.; McQueen, Caitlin M. A.
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	23
Pages of publication	8051
a	16.8797 ± 0.0007 Å
b	11.895 ± 0.0007 Å
c	18.4555 ± 0.0008 Å
α	90°
β	115.196 ± 0.002°
γ	90°
Cell volume	3353 ± 0.3 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1169
Residual factor for significantly intense reflections	0.0928
Weighted residual factors for all reflections	0.2283
Weighted residual factors for significantly intense reflections	0.2147
Weighted residual factors for all reflections included in the refinement	0.2283
Goodness-of-fit parameter for all reflections included in the refinement	1.0155
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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