Crystallography Open Database

Information card for entry 4504367

Preview

Coordinates	4504367.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H12 N2 O2
Calculated formula	C10 H12 N2 O2
SMILES	OC(OC)Cn1c2ccccc2nc1
Title of publication	Supramolecular Stabilization of Hemiacetals ofN-Alkyl(Benz)Imidazole Aldehydes
Authors of publication	Solchinger, Alexander; Wurst, Klaus; Kopacka, Holger; Bildstein, Benno
Journal of publication	Crystal Growth & Design
Year of publication	2007
Journal volume	7
Journal issue	12
Pages of publication	2380
a	8.8472 ± 0.0006 Å
b	11.6962 ± 0.0009 Å
c	9.7839 ± 0.0004 Å
α	90°
β	107.008 ± 0.004°
γ	90°
Cell volume	968.15 ± 0.11 Å³
Cell temperature	233 ± 2 K
Ambient diffraction temperature	233 ± 2 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	0.0572
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.0981
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
179578 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/43.	4504367.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504367.cif
45090	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4504367 via cif-deposit CGI script.	4504367.cif