Crystallography Open Database

Information card for entry 8104984

Preview

Coordinates	8104984.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H13 N5 O5
Calculated formula	C7 H13 N5 O5
SMILES	o1c(ccc1/C=N/[NH+]=C(N)N)C.O=N(=O)[O-].O
Title of publication	Crystal structure of (E)-amino(2-((5-methylfuran-2-yl)methylene)hydrazinyl) methaniminium nitrate monohydrate, C14H26N10O10
Authors of publication	Jin, Ze-Sen; Liu, E.; Liu, Xiao-jing; Jian, Fang-fang; Liang, Tongling
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	1
Pages of publication	143 - 145
a	12.3337 ± 0.0003 Å
b	3.8701 ± 0.0001 Å
c	24.2368 ± 0.0006 Å
α	90°
β	97.644 ± 0.002°
γ	90°
Cell volume	1146.61 ± 0.05 Å³
Cell temperature	170 ± 0.11 K
Ambient diffraction temperature	170 ± 0.11 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	0.0437
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.106
Weighted residual factors for all reflections included in the refinement	0.1092
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
299347 (current)	2025-04-22	cif/8: Fixing Z values and formulae	8104984.cif
274197	2022-04-01	cif/ Adding structures of 8104984 via cif-deposit CGI script.	8104984.cif