Crystallography Open Database

Information card for entry 4119564

4119563 << 4119564 >> 4119565

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Structure parameters

Formula	C35 H32 Br2 O2
Calculated formula	C35 H32 Br2 O2
SMILES	c1(ccc2c(c1)C(=C\1CCCc3c1c(ccc3)c1ccccc1)/c1c([C@@H]([C@H]2COC)COC)ccc(c1)Br)Br.c1(ccc2c(c1)C(=C\1CCCc3c1c(ccc3)c1ccccc1)/c1c([C@H]([C@@H]2COC)COC)ccc(c1)Br)Br
Title of publication	Complementary Helicity Interchange of Optically Switchable Supramolecular-Enantiomeric Helicenes with (-)-Gel-Sol-(+)-Gel Transition Ternary Logic
Authors of publication	Chien-Tien Chen; Chien-Hsiang Chen; Tiow-Gan Ong
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	5294 - 5297
a	16.7864 ± 0.0002 Å
b	18.5842 ± 0.0003 Å
c	18.8141 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	5869.28 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1008
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.128
Weighted residual factors for all reflections included in the refinement	0.1548
Goodness-of-fit parameter for all reflections included in the refinement	1.166
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4119564.cif
178966	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/95.	4119564.cif
103724	2014-03-06	cif/ Adding structures of 4119564 via cif-deposit CGI script.	4119564.cif