Crystallography Open Database

Information card for entry 4501234

Preview

Coordinates	4501234.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H90 N2 O6
Calculated formula	C58 H90 N2 O6
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)N)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)N)C)C.c1cccc2c1cccc2
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	7.3377 ± 0.0003 Å
b	26.4525 ± 0.0009 Å
c	13.2866 ± 0.0005 Å
α	90°
β	91.334 ± 0.002°
γ	90°
Cell volume	2578.24 ± 0.17 Å³
Cell temperature	213.1 K
Ambient diffraction temperature	213.1 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	0.1176
Weighted residual factors for all reflections included in the refinement	0.3462
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
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.	4501234.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501234.cif
34823	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4501234 via cif-deposit CGI script.	4501234.cif