Crystallography Open Database

Information card for entry 8102382

Preview

Coordinates	8102382.cif

Structure parameters

Formula	C11 H19 N O3
Calculated formula	C11 H19 N O3
SMILES	[NH3+]C12CC3CC(C1)CC(C2)C3.[O-]C(=O)O
Title of publication	Crystal structure of adamantylammonium bicarbonate, [C10H18N]HCO3
Authors of publication	Jian-Feng Liu; Hui-Duo Xian; Hua-Qiong Li; Guo-Liang Zhao
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2009
Journal volume	224
Journal issue	1
Pages of publication	69
a	6.3919 ± 0.0001 Å
b	7.3659 ± 0.0002 Å
c	22.8347 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1075.11 ± 0.04 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1194
Weighted residual factors for all reflections included in the refinement	0.1293
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
211175 (current)	2018-09-26	cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8.	8102382.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8102382.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102382.cif
13121	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102382 via cif-deposit CGI script.	8102382.cif