Crystallography Open Database

Information card for entry 1554780

Preview

Coordinates	1554780.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=C1c1ccc(cc1)C#N)cccc2
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	24.331 ± 0.004 Å
b	10.2408 ± 0.0018 Å
c	14.54 ± 0.003 Å
α	90°
β	102.686 ± 0.003°
γ	90°
Cell volume	3534.5 ± 1.1 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	0.0568
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0955
Weighted residual factors for all reflections included in the refinement	0.1104
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	1554780.cif