Crystallography Open Database

Information card for entry 2202570

2202569 << 2202570 >> 2202571

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Coordinates	Coordinates are not available: file is not found.
Structure factors	2202570.hkl
Original IUCr paper	HTML

Structure parameters

Common name	1-nitro-7,8-diazapentalene
Chemical name	1-nitro-7,8-diazapentalene
Formula	C6 H5 N3 O2
Calculated formula	C6 H5 N3 O2
SMILES	c1(ccn2cccn12)N(=O)=O
Title of publication	1-Nitro-7,8-diazapentalene
Authors of publication	Butcher, Ray J.; Bottaro, Jeffrey C.; Gilardi, R.
Journal of publication	Acta Crystallographica Section E
Year of publication	2003
Journal volume	59
Journal issue	11
Pages of publication	o1777 - o1779
a	4.0213 ± 0.0001 Å
b	6.912 ± 0.0001 Å
c	23.0998 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	642.06 ± 0.02 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0356
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.0929
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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