Crystallography Open Database

Information card for entry 1550095

Preview

Coordinates	1550095.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H14 N2 O
Calculated formula	C22 H14 N2 O
SMILES	O=C1c2c(C3=Nc4ccccc4N(C3=C1)c1ccccc1)cccc2
Title of publication	Rosindone revisited: a computational and photophysical study of 7-phenylbenzo[a]phenazine-5(7H)-one (PBP).
Authors of publication	Sirbu, Dumitru; Wales, Rebecca; Geary, David R.; Waddell, Paul G.; Benniston, Andrew C.
Journal of publication	Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
Year of publication	2019
Journal volume	18
Journal issue	1
Pages of publication	140 - 147
a	8.23403 ± 0.0001 Å
b	10.88902 ± 0.00013 Å
c	34.457 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3089.43 ± 0.07 Å³
Cell temperature	150 ± 0.2 K
Ambient diffraction temperature	150 ± 0.2 K
Number of distinct elements	4
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	0.0411
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0851
Weighted residual factors for all reflections included in the refinement	0.0905
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
225317 (current)	2019-11-08	cif/ Updating files of 1550095 Original log message: Adding full bibliography for 1550095.cif.	1550095.cif
211590	2018-10-23	cif/ Adding structures of 1550095 via cif-deposit CGI script.	1550095.cif