Crystallography Open Database

Information card for entry 4502031

4502030 << 4502031 >> 4502032

Preview

Coordinates	4502031.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H20 O3
Calculated formula	C10 H20 O3
Title of publication	The Design of “Awkward” Molecules Expected to Yield Multiple Crystal Forms30†
Authors of publication	Chan, Isa Y. H.; Nguyen, Vi T.; Bishop, Roger; Craig, Donald C.; Scudder, Marcia L.
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	10
Pages of publication	4582
a	6.1656 ± 0.0001 Å
b	11.3559 ± 0.0002 Å
c	15.7414 ± 0.0003 Å
α	90°
β	90.297 ± 0.001°
γ	90°
Cell volume	1102.13 ± 0.03 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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 significantly intense reflections	0.046
Weighted residual factors for all reflections included in the refinement	0.057
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation probe	x-ray
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
179551 (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 4/50/20.	4502031.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502031.cif
36210	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502031 via cif-deposit CGI script.	4502031.cif