Crystallography Open Database

Information card for entry 1504772

Preview

Coordinates	1504772.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3,6-di-(tert-butyl)-9-{4-(hexatriynyl)phenyl}carbazole
Formula	C32 H29 N
Calculated formula	C32 H29 N
SMILES	n1(c2ccc(cc2c2cc(ccc12)C(C)(C)C)C(C)(C)C)c1ccc(cc1)C#CC#CC#C
Title of publication	Synthesis and crystal structures of isolable terminal aryl hexatriyne and octatetrayne derivatives: Ar-(C triple bond C)nH (n = 3, 4).
Authors of publication	Wang, Changsheng; Batsanov, Andrei S.; West, Kara; Bryce, Martin R.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	14
Pages of publication	3069 - 3072
a	5.824 ± 0.001 Å
b	19.988 ± 0.002 Å
c	21.42 ± 0.002 Å
α	90°
β	96.61 ± 0.01°
γ	90°
Cell volume	2476.9 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0652
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1173
Weighted residual factors for all reflections included in the refinement	0.1282
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
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.	1504772.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504772.cif
42351	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504770, 1504771, 1504772 via cif-deposit CGI script.	1504772.cif