Crystallography Open Database

Information card for entry 4120304

4120303 << 4120304 >> 4120305

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Coordinates	4120304.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H37 Br Ni P2
Calculated formula	C25 H37 Br Ni P2
SMILES	Br[Ni]12[P](c3c(C2c2c([P]1(C(C)C)C(C)C)cccc2)cccc3)(C(C)C)C(C)C
Title of publication	Activation of Water, Ammonia, and Other Small Molecules by PCcarbeneP Nickel Pincer Complexes
Authors of publication	Dmitry V. Gutsulyak; Warren E. Piers; Javier Borau-Garcia; Masood Parvez
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	11776 - 11779
a	11.1311 ± 0.0002 Å
b	13.7498 ± 0.0003 Å
c	17.3926 ± 0.0004 Å
α	90°
β	107.906 ± 0.0012°
γ	90°
Cell volume	2533 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0487
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0828
Weighted residual factors for all reflections included in the refinement	0.0899
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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