Crystallography Open Database

Information card for entry 4000296

Preview

Coordinates	4000296.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H10 N2 O4
Calculated formula	C11 H10 N2 O4
SMILES	COC(=O)c1cn2c(c1C(=O)OC)cccn2
Journal of publication	Chemistry of Materials
Year of publication	2003
a	15.1627 ± 0.0012 Å
b	9.9144 ± 0.0008 Å
c	7.0126 ± 0.0006 Å
α	90°
β	94.984 ± 0.002°
γ	90°
Cell volume	1050.21 ± 0.15 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	0.0426
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0841
Weighted residual factors for all reflections included in the refinement	0.091
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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