Crystallography Open Database

Information card for entry 1507076

Preview

Coordinates	1507076.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Double-bent [5]phenylene
Formula	C30 H14
Calculated formula	C30 H14
SMILES	c1c2c3ccc4c5ccccc5c4c3c2cc2c3ccc4c5ccccc5c4c3c12
Title of publication	Syntheses of syn and anti doublebent [5]phenylene.
Authors of publication	Bong, Dennis T.-Y.; Chan, Eugene W. L.; Diercks, Rainer; Dosa, Peter I.; Haley, Michael M.; Matzger, Adam J.; Miljanić, Ognjen S; Vollhardt, K Peter C; Bond, Andrew D.; Teat, Simon J.; Stanger, Amnon
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	13
Pages of publication	2249 - 2252
a	28.606 ± 0.011 Å
b	5.033 ± 0.002 Å
c	13.201 ± 0.005 Å
α	90°
β	111.107 ± 0.006°
γ	90°
Cell volume	1773.1 ± 1.2 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	2
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0835
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1319
Weighted residual factors for all reflections included in the refinement	0.146
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	0.69 Å
Diffraction radiation type	synchrotron
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.	1507076.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507076.cif
51656	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507076 via cif-deposit CGI script.	1507076.cif