Crystallography Open Database

Information card for entry 1514199

Preview

Coordinates	1514199.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H16
Calculated formula	C30 H16
SMILES	c1ccc2c(c1)C#Cc1ccccc1c1ccccc1C#CC#Cc1c2cccc1
Title of publication	[4.2](2,2')(2,2')biphenylophanetriyne: a twisted biphenylophane with a highly distorted diacetylene bridge.
Authors of publication	Nobusue, Shunpei; Yamane, Hiroshi; Miyoshi, Hirokazu; Tobe, Yoshito
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	7
Pages of publication	1940 - 1943
a	9.6985 ± 0.0009 Å
b	25.546 ± 0.003 Å
c	17.0217 ± 0.0017 Å
α	90°
β	105.367 ± 0.0019°
γ	90°
Cell volume	4066.5 ± 0.7 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.1225
Residual factor for significantly intense reflections	0.0659
Weighted residual factors for significantly intense reflections	0.1433
Weighted residual factors for all reflections included in the refinement	0.1787
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
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.	1514199.cif
110590	2014-04-19	cif/ Updating files of 1514199 Original log message: Adding full bibliography for ./tmp-cod-update-bibliographies-8800/cifs/1514199.cif.	1514199.cif
108707	2014-04-02	cif/ Adding structures of 1514199 via cif-deposit CGI script.	1514199.cif