Crystallography Open Database

Information card for entry 4101957

4101956 << 4101957 >> 4101958

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Structure parameters

Formula	C10 H14 O
Calculated formula	C10 H14 O
Title of publication	Powder Crystallography by Combined Crystal Structure Prediction and High-Resolution 1H Solid-State NMR Spectroscopy
Authors of publication	Elodie Salager; Graeme M. Day; Robin S. Stein; Chris J. Pickard; Bénédicte Elena; Lyndon Emsley
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	2564 - 2566
a	8.3762 Å
b	5.1455 Å
c	21.9095 Å
α	90°
β	109.281°
γ	90°
Cell volume	891.327 Å³
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
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4101957.cif
209425	2018-08-07	cif/4/10/19/ Removing duplicate loop entries from the _atom_type loop in entries 4101953-4101971.	4101957.cif
178765	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/19.	4101957.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4101957.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4101957.cif
24776	2011-09-07	../uploads/cif-deposit/cod/cif Adding structures of 4101957 via cif-deposit CGI script.	4101957.cif