Crystallography Open Database

Information card for entry 4512523

Preview

Coordinates	4512523.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 N6 O
Calculated formula	C14 H14 N6 O
SMILES	Oc1c(cccc1)/C=N/CCn1c2ncnc(N)c2nc1
Title of publication	Imine Component Based Modified Adenine Nucleobase‒Metal Frameworks
Authors of publication	Pratibha,; Verma, Sandeep
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	1
Pages of publication	510
a	12.7519 ± 0.0012 Å
b	12.3485 ± 0.001 Å
c	8.4764 ± 0.0008 Å
α	90°
β	95.064 ± 0.002°
γ	90°
Cell volume	1329.5 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0974
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1032
Weighted residual factors for all reflections included in the refinement	0.1178
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
179672 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/25.	4512523.cif
130441	2015-02-04	cif/ Updating files of 4512523, 4512524, 4512525, 4512526, 4512527, 4512528 Original log message: Adding full bibliography for 4512523--4512528.cif.	4512523.cif
129101	2014-12-30	cif/ Adding structures of 4512523, 4512524, 4512525, 4512526, 4512527, 4512528 via cif-deposit CGI script.	4512523.cif