Crystallography Open Database

Information card for entry 4034646

Preview

Coordinates	4034646.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H18 Cl3 N2 O2 P
Calculated formula	C25 H17 N2 O2 P
SMILES	[P]1(=O)(Oc2ccccc2)Nc2c3ccccc3ccc2C=C1c1ccc(cc1)C#N
Title of publication	Naphtho[2,1- e]-1,2-azaphosphorine 2-Oxide Derivatives: Synthesis, Optoelectronic Properties, and Self-Dimerization Phenomena.
Authors of publication	Deng, Chun-Lin; Bard, Jeremy P.; Zakharov, Lev N.; Johnson, Darren W.; Haley, Michael M.
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	12
Pages of publication	8131 - 8139
a	12.7196 ± 0.0006 Å
b	14.8501 ± 0.0007 Å
c	15.4304 ± 0.0007 Å
α	117.135 ± 0.003°
β	106.977 ± 0.003°
γ	94.402 ± 0.004°
Cell volume	2404.1 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1241
Residual factor for significantly intense reflections	0.1027
Weighted residual factors for significantly intense reflections	0.2856
Weighted residual factors for all reflections included in the refinement	0.3052
Goodness-of-fit parameter for all reflections included in the refinement	1.115
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
223123 (current)	2019-11-04	cif/ Adding structures of 4034646 via cif-deposit CGI script.	4034646.cif