Crystallography Open Database

Information card for entry 1513949

Preview

Coordinates	1513949.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C121 H108 Cl2 O4
Calculated formula	C121 H108 Cl2 O4
SMILES	O1Cc2c3c(c(c(c2C1)c1ccc(c2ccc(c4ccc(c5c6COCc6c(c6ccc(c7ccc(c8ccc3cc8)cc7)cc6)c(c5CC)CC)cc4)cc2)cc1)CC)CC.ClCCl
Title of publication	Synthesis of substituted [8]cycloparaphenylenes by [2 + 2 + 2] cycloaddition.
Authors of publication	Tran-Van, Anne-Florence; Huxol, Elena; Basler, Jonathan M.; Neuburger, Markus; Adjizian, Jean-Joseph; Ewels, Chris P.; Wegner, Hermann A.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	6
Pages of publication	1594 - 1597
a	19.4814 ± 0.0018 Å
b	18.4101 ± 0.0014 Å
c	18.5749 ± 0.0015 Å
α	90°
β	99.456 ± 0.006°
γ	90°
Cell volume	6571.4 ± 1 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1478
Residual factor for significantly intense reflections	0.0912
Weighted residual factors for all reflections	0.2421
Weighted residual factors for significantly intense reflections	0.1038
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	1.1016
Diffraction radiation wavelength	1.5418 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.	1513949.cif
107911	2014-03-23	cif/ Adding structures of 1513949 via cif-deposit CGI script.	1513949.cif