Crystallography Open Database

Information card for entry 4114995

Preview

Coordinates	4114995.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 D10 O6
Calculated formula	C12 H14 D6 O10
Title of publication	Crystal Structure and Hydrogen-Bonding System in Cellulose Iβ from Synchrotron X-ray and Neutron Fiber Diffraction
Authors of publication	Yoshiharu Nishiyama; Paul Langan; Henri Chanzy
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	9074 - 9082
a	7.784 ± 0.008 Å
b	8.201 ± 0.008 Å
c	10.38 ± 0.01 Å
α	90°
β	90°
γ	96.55 ± 0.05°
Cell volume	658.3 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 1 21
Hall space group symbol	P 2c
Residual factor for all reflections	0.2664
Residual factor for significantly intense reflections	0.2095
Weighted residual factors for significantly intense reflections	0.417
Weighted residual factors for all reflections included in the refinement	0.4272
Goodness-of-fit parameter for all reflections included in the refinement	1.332
Diffraction radiation wavelength	1.3058 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178920 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/49.	4114995.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114995.cif
68380	2012-10-26	cif/ Adding structures of 4114995 via cif-deposit CGI script.	4114995.cif