Crystallography Open Database

Information card for entry 7247697

Preview

Coordinates	7247697.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H N5 O6
Calculated formula	C3 H N5 O6
SMILES	O=N(=O)c1[nH]nc(N(=O)=O)c1N(=O)=O
Title of publication	High-pressure structural studies and pressure-induced sensitisation of 3,4,5-trinitro-1<i>H</i>-pyrazole.
Authors of publication	Atceken, Nurunnisa; Hemingway, Jack; Bull, Craig L.; Liu, Xiaojiao; Michalchuk, Adam A. L.; Konar, Sumit; Morrison, Carole A.; Pulham, Colin R.
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2023
Journal volume	25
Journal issue	46
Pages of publication	31646 - 31654
a	14.2569 ± 0.0007 Å
b	7.6573 ± 0.0006 Å
c	16.6118 ± 0.0008 Å
α	90°
β	92.197 ± 0.003°
γ	90°
Cell volume	1812.17 ± 0.19 Å³
Cell temperature	298.4 K
Ambient diffraction temperature	298.4 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	0.0546
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0969
Weighted residual factors for all reflections included in the refinement	0.1071
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
295862 (current)	2024-11-09	cif/7: Fixing Z values and formulae	7247697.cif
288906	2024-01-06	cif/ Updating files of 7247689, 7247690, 7247691, 7247692, 7247693, 7247694, 7247695, 7247696, 7247697 Original log message: Adding full bibliography for 7247689--7247697.cif.	7247697.cif
287506	2023-11-10	cif/ Adding structures of 7247689, 7247690, 7247691, 7247692, 7247693, 7247694, 7247695, 7247696, 7247697 via cif-deposit CGI script.	7247697.cif