Crystallography Open Database

Information card for entry 4501232

Preview

Coordinates	4501232.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H88 O8
Calculated formula	C58 H88 O8
SMILES	O[C@@H]1CC[C@]2([C@@H](C1)CC[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)CC[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.c1cccc2ccccc12
Title of publication	Deoxycholamide Crystalline Frameworks as a Platform of Highly-Efficient Fluorescence Materials
Authors of publication	Hisaki, Ichiro; Murai, Taketoshi; Yabuguchi, Hirohide; Shigemitsu, Hajime; Tohnai, Norimitsu; Miyata, Mikiji
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	10
Pages of publication	4652
a	7.2948 ± 0.0003 Å
b	26.2511 ± 0.0009 Å
c	13.5197 ± 0.0006 Å
α	90°
β	91.019 ± 0.0019°
γ	90°
Cell volume	2588.57 ± 0.18 Å³
Cell temperature	213 K
Ambient diffraction temperature	213 K
Number of distinct elements	3
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	0.0722
Weighted residual factors for all reflections included in the refinement	0.202
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
179543 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/12.	4501232.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501232.cif
34821	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4501232 via cif-deposit CGI script.	4501232.cif