Crystallography Open Database

Information card for entry 8104779

Preview

Coordinates	8104779.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	10-(3,5-di(pyridin-4-yl)phenyl)-10H-phenoxazine
Formula	C28 H23 N3 O3
Calculated formula	C28 H23 N3 O3
SMILES	O1c2ccccc2N(c2ccccc12)c1cc(cc(c1)c1ccncc1)c1ccncc1.O.O
Title of publication	The crystal structure of 10-(3,5-di(pyridin-4-yl)phenyl)-10H-phenoxazine dihydrate, C28H23N3O3
Authors of publication	Yang, Zhuqing; Hou, Meng
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	3
Pages of publication	605 - 607
a	29.0466 ± 0.0011 Å
b	5.2448 ± 0.0003 Å
c	14.4825 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2206.32 ± 0.19 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0583
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.1252
Weighted residual factors for all reflections included in the refinement	0.1341
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
273779 (current)	2022-03-18	cif/ Adding structures of 8104779 via cif-deposit CGI script.	8104779.cif