Crystallography Open Database

Information card for entry 4107593

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Structure parameters

Formula	C44 H8 F20 O4
Calculated formula	C44 H8 F20 O4
SMILES	c12ccc(C(=C3C=CC(O3)=C(c3ccc(C(=C4C=CC(=C2c2c(F)c(F)c(F)c(F)c2F)o4)c2c(F)c(F)c(F)c(F)c2F)o3)c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)o1
Title of publication	Planar Meso Pentafluorophenyl Core Modified Isophlorins
Authors of publication	J. Sreedhar Reddy; Venkataramanarao G. Anand
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	3718 - 3719
a	19.8252 ± 0.0005 Å
b	19.8252 ± 0.0005 Å
c	24.8223 ± 0.0009 Å
α	90°
β	90°
γ	120°
Cell volume	8449 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0514
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0877
Weighted residual factors for all reflections included in the refinement	0.1041
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4107593.cif
178821	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/75.	4107593.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107593.cif
55279	2012-05-04	cif/ Adding structures of 4107593 via cif-deposit CGI script.	4107593.cif