Crystallography Open Database

Information card for entry 4030205

Preview

Coordinates	4030205.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2a in manuscript
Formula	C46 H42
Calculated formula	C46 H42
SMILES	C(=C(C(=C(c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C)(c1ccc(cc1)C)c1ccc(cc1)C
Title of publication	Photolability of per-arylated butadienes: en route to dihydronaphthalenes.
Authors of publication	Freudenberg, Jan; Uptmoor, Andrea C.; Rominger, Frank; Bunz, Uwe H. F.
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	23
Pages of publication	11787 - 11791
a	14.6419 ± 0.0006 Å
b	15.164 ± 0.0006 Å
c	17.0369 ± 0.0007 Å
α	90°
β	111.209 ± 0.001°
γ	90°
Cell volume	3526.5 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	2
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	0.0838
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.112
Weighted residual factors for all reflections included in the refinement	0.129
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
178481 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/02.	4030205.cif
131391	2015-02-07	cif/ Updating files of 4030204, 4030205, 4030206, 4030207, 4030208, 4030209 Original log message: Adding full bibliography for 4030204--4030209.cif.	4030205.cif
127708	2014-11-21	cif/ Adding structures of 4030204, 4030205, 4030206, 4030207, 4030208, 4030209 via cif-deposit CGI script.	4030205.cif