Crystallography Open Database

Information card for entry 4329340

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Structure parameters

Chemical name	4-(3-Methyl-5-(pyridin-3-yl)-1,2,4-triazol-4-yl)benzoic acid
Formula	C15 H12 N4 O2
Calculated formula	C15 H12 N4 O2
SMILES	C(=O)(c1ccc(cc1)n1c(C)nnc1c1cccnc1)O
Title of publication	Solid-State Syntheses of Coordination Polymers by Thermal Conversion of Molecular Building Blocks and Polymeric Precursors
Authors of publication	Daniel Lässig; Jörg Lincke; Renata Gerhardt; Harald Krautscheid
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	6180 - 6189
a	11.0109 ± 0.0012 Å
b	15.999 ± 0.002 Å
c	15.6693 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	2760.4 ± 0.6 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 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	0.0498
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.103
Weighted residual factors for all reflections included in the refinement	0.1085
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	4329340.cif
179396	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/93.	4329340.cif
78389	2013-04-02	cif/ Adding structures of 4329340 via cif-deposit CGI script.	4329340.cif