Crystallography Open Database

Information card for entry 7203342

7203341 << 7203342 >> 7203343

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Structure parameters

Formula	C55 H86 Cl2 O10
Calculated formula	C55 H86 Cl2 O10
SMILES	Clc1c(c(Cl)ccc1)C.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.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
Title of publication	Guest-induced inversion of an asymmetric host layer in inclusion crystals of cholic acid
Authors of publication	Nakano, Kazunori; Sada, Kazuki; Aburaya, Kazuaki; Nakagawa, Kenji; Yoswathananont, Nungruethai; Tohnai, Norimitsu; Miyata, Mikiji
Journal of publication	CrystEngComm
Year of publication	2006
Journal volume	8
Journal issue	6
Pages of publication	461
a	7.453 ± 0.001 Å
b	25.368 ± 0.004 Å
c	13.763 ± 0.002 Å
α	90°
β	90.51 ± 0.02°
γ	90°
Cell volume	2602 ± 0.7 Å³
Cell temperature	93.2 K
Number of distinct elements	4
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	0.0636
Weighted residual factors for all reflections included in the refinement	0.166
Goodness-of-fit parameter for all reflections included in the refinement	1.197
Diffraction radiation wavelength	1.5419 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202017 (current)	2017-10-14	cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	7203342.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7203342.cif
120435	2014-07-15	cif/ (saulius@koala.ibt.lt) Restoring full bibliographies for the 310 COD entries with recently added DOIs (DOIs were generated automatically from the source file names). Mnay (most? all?) of these entries will probably be duplicates of later added ones, so this needs to be checked extra.	7203342.cif
120433	2014-07-15	cif/ (saulius@koala.ibt.lt) Correcting bibliographies and inserting DOIs for 310 COD entries that had bibliographies wrong, apparently because of the bug in the COD depositions system of the time when they were deposited (the bug is fixed since then; the buggy deposition system would take bibliographies from the previous deposited entry if the bibliography for a new entry wa missing). The DOIs for these entries were restored by synthesising them from the source file names.	7203342.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203342.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7203342.cif