Crystallography Open Database

Information card for entry 8106823

Preview

Coordinates	8106823.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H23 N5 O4
Calculated formula	C25 H23 N5 O4
SMILES	O.c1ncc(cn1)c1ccncc1.c1cc(ccn1)c1ccncc1.c1c(cc(cc1O)O)O
Title of publication	Crystal structure of 5-(4-pyridyl)pyrimidine–4,4′-bipyridine–1,3,5-benzenetriol–water (1:1:1:1), C25H23N5O4
Authors of publication	Xu, Wen-Jun; Qi, De-Qiang; You, Jin-Zong; Wang, Xue-Jie; Zhang, Yi-Ping; Hu, Fei-Fei; Bian, Jia-Ying; Yang, Chun-Xia; Huang, Juan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	1
Pages of publication	195 - 197
a	8.157 ± 0.002 Å
b	9.262 ± 0.002 Å
c	15.465 ± 0.004 Å
α	87.887 ± 0.004°
β	89.803 ± 0.004°
γ	72.727 ± 0.004°
Cell volume	1114.9 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1177
Residual factor for significantly intense reflections	0.0755
Weighted residual factors for significantly intense reflections	0.1653
Weighted residual factors for all reflections included in the refinement	0.184
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
281255 (current)	2023-03-02	cif/ Adding structures of 8106823 via cif-deposit CGI script.	8106823.cif