Crystallography Open Database

Information card for entry 4503349

Preview

Coordinates	4503349.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H45 Br Cl N O4
Calculated formula	C30 H45 Br Cl N O4
SMILES	Brc1cc(Cl)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)N)C)C
Title of publication	Importance of Weak Hydrogen Bonds in the Formation of Cholamide Inclusion Crystals with Aromatic Guests
Authors of publication	Aburaya, Kazuaki; Nakano, Kazunori; Sada, Kazuki; Yoswathananont, Nungruethai; Shigesato, Masashi; Hisaki, Ichiro; Tohnai, Norimitsu; Miyata, Mikiji
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	3
Pages of publication	1013
a	12.191 ± 0.002 Å
b	7.948 ± 0.002 Å
c	16.062 ± 0.003 Å
α	90°
β	108.286 ± 0.007°
γ	90°
Cell volume	1477.7 ± 0.5 Å³
Cell temperature	203.2 K
Number of distinct elements	6
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	0.0898
Weighted residual factors for all reflections included in the refinement	0.2196
Goodness-of-fit parameter for all reflections included in the refinement	1.445
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4503349.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503349.cif
41495	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503339, 4503340, 4503341, 4503342, 4503343, 4503344, 4503345, 4503346, 4503347, 4503348, 4503349, 4503350, 4503351, 4503352, 4503353, 4503354, 4503355, 4503356 via cif-deposit CGI script.	4503349.cif