Crystallography Open Database

Information card for entry 1519199

1519198 << 1519199 >> 1519200

Preview

Coordinates	1519199.cif

Structure parameters

Formula	C58 H52 O6.5
Calculated formula	C58 H52 O6.5
SMILES	O(c1ccc(C(=C2C([C@H]([C@@]3(c4c(C(=O)C=C3C)cccc4)C)[C@H]2[C@@]2(c3ccccc3C(=O)C=C2C)C)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1)C.O.O(c1ccc(C(=C2C([C@@H]([C@]3(c4c(C(=O)C=C3C)cccc4)C)[C@@H]2[C@]2(c3ccccc3C(=O)C=C2C)C)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1)C.O
Title of publication	C58H52O6.5
Authors of publication	Heron, Mark (B.M.); Light, Mark E.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	1998
Pages of publication	750
a	28.5785 ± 0.0004 Å
b	17.9547 ± 0.0003 Å
c	22.7496 ± 0.0003 Å
α	90°
β	118.649 ± 0.001°
γ	90°
Cell volume	10244.1 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
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	0.0974
Residual factor for significantly intense reflections	0.0803
Weighted residual factors for significantly intense reflections	0.2323
Weighted residual factors for all reflections included in the refinement	0.2553
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1519199.cif
135516	2015-05-05	cif/ Adding structures of 1519199 via cif-deposit CGI script.	1519199.cif