Crystallography Open Database

Information card for entry 1101071

Preview

Coordinates	1101071.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Creatine monohydrate
Formula	C4 H11 N3 O3
Calculated formula	C4 H11 N3 O3
SMILES	C(=[NH2+])(N)N(C)CC(=O)[O-].O
Title of publication	Single-crystal neutron refinement of creatine monohydrate at 20 K and 123 K
Authors of publication	Frampton, Christopher S.; Wilson, Chick C.; Shankland, Norman; Florence, Alastair J.
Journal of publication	Journal of the Chemical Society, Faraday Transactions
Year of publication	1997
Journal volume	93
Journal issue	10
Pages of publication	1875 - 1879
a	12.489 ± 0.007 Å
b	4.987 ± 0.001 Å
c	12.075 ± 0.006 Å
α	90°
β	108.86 ± 0.03°
γ	90°
Cell volume	711.686 Å³
Ambient diffraction temperature	123 K
Number of distinct elements	4
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

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