Crystallography Open Database

Information card for entry 4504399

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Structure parameters

Formula	C13 H12 N2 O2
Calculated formula	C13 H12 N2 O2
SMILES	OC(=O)/C=C/c1ccc(Cn2ccnc2)cc1
Title of publication	Can One-Dimensional Water Be Controlled by Transformation of Substitution Groups Based on Organic Hosts?
Authors of publication	Wang, Yong-Tao; Tang, Gui-Mei; Liu, Zhi-Min; Yi, Xiang-Hui
Journal of publication	Crystal Growth & Design
Year of publication	2007
Journal volume	7
Journal issue	11
Pages of publication	2272
a	6.2515 ± 0.0018 Å
b	9.199 ± 0.003 Å
c	19.577 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	1125.8 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0545
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1114
Weighted residual factors for all reflections included in the refinement	0.1165
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4504399.cif
179578	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/43.	4504399.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504399.cif
45107	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4504399, 4504400, 4504401 via cif-deposit CGI script.	4504399.cif