Crystallography Open Database

Information card for entry 7054472

Preview

Coordinates	7054472.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H8 N4
Calculated formula	C9 H8 N4
SMILES	n1c2ccccc2ncc1/C=N/N
Title of publication	A highly selective ratiometric chemosensor for Ni2+in a quinoxaline matrix
Authors of publication	Goswami, Shyamaprosad; Chakraborty, Shampa; Adak, Monoj Kumar; Halder, Sandipan; Quah, Ching Kheng; Fun, Hoong-Kun; Pakhira, Bholanath; Sarkar, Sabyasachi
Journal of publication	New J. Chem.
Year of publication	2014
Journal volume	38
Journal issue	12
Pages of publication	6230
a	7.3136 ± 0.0013 Å
b	4.5404 ± 0.0008 Å
c	12.823 ± 0.002 Å
α	90°
β	103.9 ± 0.004°
γ	90°
Cell volume	413.34 ± 0.12 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0374
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0826
Weighted residual factors for all reflections included in the refinement	0.0849
Goodness-of-fit parameter for all reflections included in the refinement	1.101
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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