Crystallography Open Database

Information card for entry 2310007

Preview

Coordinates	2310007.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	L-Homoserine
Formula	C4 H9 N O3
Calculated formula	C4 H9 N O3
SMILES	C(=O)([O-])[C@H](CCO)[NH3+]
Title of publication	Crystal-field effects in <small>L</small>-homoserine: multipoles <i>versus</i> quantum chemistry
Authors of publication	Dittrich, B.; Sze, E.; Holstein, J. J.; Hübschle, C. B.; Jayatilaka, D.
Journal of publication	Acta Crystallographica Section A
Year of publication	2012
Journal volume	68
Journal issue	4
Pages of publication	435 - 442
a	9.1735 ± 0.0001 Å
b	11.4736 ± 0.0002 Å
c	5.4171 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	570.166 ± 0.016 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0328
Residual factor for significantly intense reflections	0.0239
Weighted residual factors for all reflections included in the refinement	0.0156
Goodness-of-fit parameter for all reflections included in the refinement	1.8986
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176809 (current)	2016-02-21	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2.	2310007.cif
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2310007.cif
71336	2013-01-18	cif/ Adding structures of 2310007 via cif-deposit CGI script.	2310007.cif