Crystallography Open Database

Information card for entry 2023183

2023182 << 2023183 >> 2023184

Preview

Coordinates	2023183.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3,5-Diamino-4-benzyl-1<i>H</i>-pyrazole
Formula	C10 H12 N4
Calculated formula	C10 H12 N4
SMILES	n1[nH]c(N)c(c1N)Cc1ccccc1
Title of publication	Chiral <i>versus</i> achiral crystal structures of 4-benzyl-1<i>H</i>-pyrazole and its 3,5-di-amino derivative.
Authors of publication	Hayward, Emily R.; Zeller, Matthias; Mezei, Gellert
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2024
Journal volume	80
Journal issue	Pt 7
Pages of publication	800 - 805
a	17.41 ± 0.002 Å
b	4.7271 ± 0.0007 Å
c	11.4664 ± 0.0015 Å
α	90°
β	98.247 ± 0.006°
γ	90°
Cell volume	933.9 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
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	0.043
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0932
Weighted residual factors for all reflections included in the refinement	0.0952
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
293991 (current)	2024-08-07	cif/ Updating files of 2023182, 2023183 Original log message: Adding full bibliography for 2023182--2023183.cif.	2023183.cif
292657	2024-06-29	cif/ Adding structures of 2023182, 2023183 via cif-deposit CGI script.	2023183.cif