Crystallography Open Database

Information card for entry 2300268

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Structure parameters

Formula	C D7 N O
Calculated formula	C D7 N O
SMILES	C(O[2H])([2H])([2H])[2H].N([2H])([2H])[2H]
Title of publication	The crystal structure of perdeuterated methanol hemiammoniate (CD~3~OD·0.5ND~3~) determined from neutron powder diffraction data at 4.2 and 180K
Authors of publication	Fortes, A. D.; Wood, I. G.; Knight, K. S.
Journal of publication	Journal of Applied Crystallography
Year of publication	2010
Journal volume	43
Journal issue	2
Pages of publication	328 - 336
a	11.20962 ± 0.00025 Å
b	7.74564 ± 0.00024 Å
c	7.6781 ± 0.00022 Å
α	90°
β	90°
γ	90°
Cell volume	666.66 ± 0.03 Å³
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Method of determination	powder diffraction
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301808 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/30 Each referenced PubChem compound corresponds to the full crystal structure.	2300268.cif
176809	2016-02-21	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2.	2300268.cif
120072	2014-07-11	Adding DOIs to range 2 structures.	2300268.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2300268.cif
5310	2011-01-02	cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case.	2300268.cif
1146	2010-05-03	cif/2/ Adding CIFs from the recent Acta Cryst. B, C and J. Appl. Cryst. deposition.	2300268.cif