Crystallography Open Database

Information card for entry 4029554

Preview

Coordinates	4029554.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96.5 H115 Cl N12 O30
Calculated formula	C93.5 H108 Cl N12 O30
Title of publication	Toward an amphiphilic bilirubin: the crystal structure of a bilirubin e-isomer.
Authors of publication	Dey, Sanjeev K.; Lightner, David A.
Journal of publication	The Journal of organic chemistry
Year of publication	2008
Journal volume	73
Journal issue	7
Pages of publication	2704 - 2714
a	33.874 ± 0.0015 Å
b	15.4808 ± 0.0007 Å
c	38.1685 ± 0.0017 Å
α	90°
β	94.394 ± 0.001°
γ	90°
Cell volume	19956.6 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1506
Residual factor for significantly intense reflections	0.0984
Weighted residual factors for significantly intense reflections	0.3061
Weighted residual factors for all reflections included in the refinement	0.3358
Goodness-of-fit parameter for all reflections included in the refinement	1.225
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	4029554.cif
115472	2014-06-03	cif/ Adding structures of 4029554 via cif-deposit CGI script.	4029554.cif