Crystallography Open Database

Information card for entry 2108881

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Structure parameters

Common name	L-histidine
Chemical name	2-Amino-3-(1H-imidazol-4-yl)propanoic acid
Formula	C6 H9 N3 O2
Calculated formula	C6 H9 N3 O2
SMILES	[O-]C(=O)[C@@H]([NH3+])Cc1nc[nH]c1
Title of publication	Accurate H-atom parameters for the two polymorphs of <small>L</small>-histidine at 5, 105 and 295K
Authors of publication	Novelli, Giulia; McMonagle, Charles J.; Kleemiss, Florian; Probert, Michael; Puschmann, Horst; Grabowsky, Simon; Maynard-Casely, Helen E.; McIntyre, Garry J.; Parsons, Simon
Journal of publication	Acta Crystallographica Section B
Year of publication	2021
Journal volume	77
Journal issue	5
a	5.169 ± 0.0003 Å
b	7.343 ± 0.0005 Å
c	18.8317 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	714.78 ± 0.08 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1019
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.0704
Weighted residual factors for all reflections included in the refinement	0.0779
Goodness-of-fit parameter for all reflections included in the refinement	1.19
Diffraction radiation probe	neutron
Diffraction radiation wavelength	0.8 Å
Diffraction radiation type	neutron
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
269240 (current)	2021-09-22	cif/ hkl/ Adding structures of 2108876, 2108877, 2108878, 2108879, 2108880, 2108881, 2108882, 2108883, 2108884, 2108885, 2108886, 2108887 via cif-deposit CGI script.	2108881.cif 2108881.hkl