Crystallography Open Database

Information card for entry 7218702

Preview

Coordinates	7218702.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H24 O2
Calculated formula	C36 H24 O2
SMILES	O1c2ccccc2c2ccccc2c2c1cccc2.O1c2c(c3c(c4ccccc14)cccc3)cccc2
Title of publication	First Synthesis of Naphthalene Annulated Oxepins
Authors of publication	Koenig, Burkhard; Dobelmann, Lars; Parham, Amir; Buchholz, Herwig; Buesing, Arne
Journal of publication	RSC Adv.
Year of publication	2014
a	14.442 ± 0.002 Å
b	10.2549 ± 0.0016 Å
c	17.944 ± 0.003 Å
α	90°
β	112.5 ± 0.002°
γ	90°
Cell volume	2455.2 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.0633
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0814
Weighted residual factors for all reflections included in the refinement	0.0941
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
180518 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/87.	7218702.cif
126591	2014-11-07	cif/ Adding structures of 7218700, 7218701, 7218702 via cif-deposit CGI script.	7218702.cif