Crystallography Open Database

Information card for entry 4070193

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Coordinates	4070193.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H30 N2 P2
Calculated formula	C32 H30 N2 P2
SMILES	c1cc(NCP(c2ccccc2)c2ccccc2)c(cc1)NCP(c1ccccc1)c1ccccc1
Title of publication	Diphenylphosphino- or Dicyclohexylphosphino-Tethered Boryl Pincer Ligands: Syntheses of PBP Iridium(III) Complexes and Their Conversion to Iridium−Ethylene Complexes
Authors of publication	Segawa, Yasutomo; Yamashita, Makoto; Nozaki, Kyoko
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	21
Pages of publication	6234
a	17.367 ± 0.006 Å
b	10.135 ± 0.004 Å
c	15.258 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2685.6 ± 1.7 Å³
Cell temperature	103.15 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0471
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.0903
Weighted residual factors for all reflections included in the refinement	0.0922
Goodness-of-fit parameter for all reflections included in the refinement	1.16
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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