Crystallography Open Database

Information card for entry 7132055

7132054 << 7132055 >> 7132056

Preview

Coordinates	7132055.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H5 N7 O5
Calculated formula	C4 H5 N7 O5
SMILES	O=N(=O)C1=CNN2C1=NN(=O)=N/C2=N\O.O
Title of publication	Synthesis of fused energetic compounds using the structural modification from local carbonyl to hydroxylamine/hydrazone
Authors of publication	Lei, Caijin; Xiao, Chuan; Tang, Jie; Yang, Hongwei; Zhang, Qinghua; Cheng, Guangbin
Journal of publication	Chemical Communications
Year of publication	2023
a	4.7059 ± 0.0007 Å
b	10.5914 ± 0.0014 Å
c	8.1537 ± 0.0009 Å
α	90°
β	93.137 ± 0.005°
γ	90°
Cell volume	405.79 ± 0.09 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0803
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1177
Weighted residual factors for all reflections included in the refinement	0.1382
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7132055.html