Crystallography Open Database

Information card for entry 1554778

Preview

Coordinates	1554778.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H23 N2 O2 P
Calculated formula	C25 H23 N2 O2 P
SMILES	P1(=O)(Oc2ccccc2)Nc2c(C=C1c1ccc(cc1)C#N)cc(cc2)C(C)(C)C
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	18.5757 ± 0.0004 Å
b	6.176 ± 0.0002 Å
c	18.9148 ± 0.0005 Å
α	90°
β	98.809 ± 0.002°
γ	90°
Cell volume	2144.38 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0564
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0999
Weighted residual factors for all reflections included in the refinement	0.1093
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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.	1554778.cif