Crystallography Open Database

Information card for entry 1503108

Preview

Coordinates	1503108.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H45 F N3 O12 S2
Calculated formula	C78 H45 F N3 O12 S2
Title of publication	Bis(hydroxy-isoindolinone)s: synthesis, stereochemistry, polymer chemistry, and supramolecular assembly.
Authors of publication	Colquhoun, Howard M.; Zhu, Zhixue; Cardin, Christine J.; White, Andrew J. P.; Drew, Michael G. B.; Gan, Yu
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	17
Pages of publication	3756 - 3759
a	12.0725 ± 0.0005 Å
b	22.6806 ± 0.001 Å
c	32.2434 ± 0.0014 Å
α	84.168 ± 0.004°
β	85.204 ± 0.004°
γ	74.958 ± 0.004°
Cell volume	8466.9 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1952
Residual factor for significantly intense reflections	0.1487
Weighted residual factors for significantly intense reflections	0.3563
Weighted residual factors for all reflections included in the refinement	0.3702
Goodness-of-fit parameter for all reflections included in the refinement	1.841
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503108.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503108.cif
37017	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503105, 1503106, 1503107, 1503108, 1503109 via cif-deposit CGI script.	1503108.cif