Crystallography Open Database

Information card for entry 7110170

Preview

Coordinates	7110170.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	6-DAC=PPh
Formula	C30 H33 N2 O2 P
Calculated formula	C30 H33 N2 O2 P
SMILES	P(=C1N(C(=O)C(C(=O)N1c1c(cc(cc1C)C)C)(C)C)c1c(cc(cc1C)C)C)c1ccccc1
Title of publication	Phosphaalkene vs. phosphinidene: the nature of the P-C bond in carbonyl-decorated carbene > PPh adducts
Authors of publication	Roberta R. Rodrigues; Christopher L. Dorsey; Chelsee A. Arceneaux; Todd W. Hudnall
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	162
a	14.4029 ± 0.0008 Å
b	14.4398 ± 0.0008 Å
c	25.9117 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	5389 ± 0.6 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0745
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1381
Weighted residual factors for all reflections included in the refinement	0.1583
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180215 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/01.	7110170.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7110170.cif
91972	2014-01-09	cif/ Adding structures of 7110170, 7110171, 7110172 via cif-deposit CGI script.	7110170.cif