Crystallography Open Database

Information card for entry 1542603

Preview

Coordinates	1542603.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H9 N5 O2
Calculated formula	C13 H9 N5 O2
SMILES	O=N(=O)c1ccc(cc1)/C=C/C=N/C(=C(\N)C#N)C#N
Title of publication	Novel structurally tuned DAMN receptor for "in situ" diagnosis of bicarbonate in environmental waters.
Authors of publication	Kaloo, Masood Ayoub; Sunder Raman, Ramya; Sankar, Jeyaraman
Journal of publication	The Analyst
Year of publication	2016
Journal volume	141
Journal issue	8
Pages of publication	2367 - 2370
a	3.8512 ± 0.0006 Å
b	19.078 ± 0.003 Å
c	21.23 ± 0.003 Å
α	90°
β	91.015 ± 0.004°
γ	90°
Cell volume	1559.6 ± 0.4 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 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	0.1217
Residual factor for significantly intense reflections	0.072
Weighted residual factors for significantly intense reflections	0.2212
Weighted residual factors for all reflections included in the refinement	0.2442
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
182593 (current)	2016-05-06	cif/ Updating files of 1542603 Original log message: Adding full bibliography for 1542603.cif.	1542603.cif
177157	2016-03-03	cif/ Adding structures of 1542603 via cif-deposit CGI script.	1542603.cif