Crystallography Open Database

Information card for entry 1554781

Preview

Coordinates	1554781.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H15 N2 O2 P
Calculated formula	C21 H15 N2 O2 P
SMILES	P1(=O)(Oc2ccccc2)Nc2c(C=C1c1ccccc1)cc(cc2)C#N
Title of publication	Synthesis, photophysical properties, and self-dimerization studies of 2-λ5-phosphaquinolin-2-ones
Authors of publication	Bard, Jeremy P.; Deng, Chun-Lin; Richardson, Hannah C.; Odulio, Jacob M.; Barker, Joshua E.; Zakharov, Lev N.; Cheong, Paul H.-Y.; Johnson, Darren W.; Haley, Michael M.
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	8
Pages of publication	1257
a	26.4131 ± 0.0008 Å
b	9.7872 ± 0.0003 Å
c	14.9148 ± 0.0005 Å
α	90°
β	115.7 ± 0.001°
γ	90°
Cell volume	3474.22 ± 0.19 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0385
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.093
Weighted residual factors for all reflections included in the refinement	0.0967
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
238115 (current)	2019-11-24	cif/ Adding structures of 1554777, 1554778, 1554779, 1554780, 1554781 via cif-deposit CGI script.	1554781.cif