Crystallography Open Database

Information card for entry 1569932

Preview

Coordinates	1569932.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3-Nitrobenzonitrile
Formula	C7 H4 N2 O2
Calculated formula	C7 H4 N2 O2
SMILES	O=N(=O)c1cc(ccc1)C#N
Title of publication	3-Nitrobenzonitrile
Authors of publication	Virant, Miha; Siljanovska, Ana; Cerkovnik, Janez; Lozinšek, Matic
Journal of publication	IUCrData
Year of publication	2023
Journal volume	8
Journal issue	9
Pages of publication	x230814
a	3.73339 ± 0.00004 Å
b	6.97307 ± 0.00005 Å
c	12.87327 ± 0.00009 Å
α	90°
β	97.1579 ± 0.0008°
γ	90°
Cell volume	332.52 ± 0.005 Å³
Cell temperature	100.02 ± 0.1 K
Ambient diffraction temperature	100.02 ± 0.1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0242
Residual factor for significantly intense reflections	0.0241
Weighted residual factors for significantly intense reflections	0.0689
Weighted residual factors for all reflections included in the refinement	0.069
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
300370 (current)	2025-07-05	Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	1569932.cif
286486	2023-09-23	cif/ Adding structures of 1569932 via cif-deposit CGI script.	1569932.cif