Crystallography Open Database

Information card for entry 7212033

7212032 << 7212033 >> 7212034

Preview

Coordinates	7212033.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H54 F N O5
Calculated formula	C39 H54 F N O5
SMILES	Fc1cc(N)ccc1.O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@H](C)CCC(=O)O)C)C.c1cccc2c1CC=C2
Title of publication	Selective guest retention in thermal guest-release process in sandwich-type inclusion crystal of cholic acid
Authors of publication	Nakano, Kazunori; Akita, Shigendo; Murai, Taketoshi; Liu, Wen-Tzu; Hisaki, Ichiro; Tohnai, Norimitsu; Miyata, Mikiji
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	5
Pages of publication	1461
a	14.8259 ± 0.0005 Å
b	7.8389 ± 0.0002 Å
c	16.1032 ± 0.0005 Å
α	90°
β	108.651 ± 0.0016°
γ	90°
Cell volume	1773.21 ± 0.09 Å³
Cell temperature	273.1 K
Ambient diffraction temperature	273 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for all reflections included in the refinement	0.1922
Goodness-of-fit parameter for all reflections included in the refinement	1.143
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7212033.cif
92567	2014-01-12	cif/ Adding structures of 7212033 via cif-deposit CGI script.	7212033.cif