Crystallography Open Database

Information card for entry 1504207

Preview

Structure parameters

Formula	C48 H54
Calculated formula	C48 H54
SMILES	c12c(cc3c(c2)CCC(C)(C)c2c3ccc(c2)c2ccc(C(C)(C)C)cc2)CCC(C)(C)c2c1ccc(c2)c1ccc(C(C)(C)C)cc1
Title of publication	A versatile preparation of Geländer-type p-terphenyls from a readily available diacetylenic precursor.
Authors of publication	Modjewski, Matthew; Lindeman, Sergey V.; Rathore, Rajendra
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	20
Pages of publication	4656 - 4659
a	21.8162 ± 0.0014 Å
b	9.4664 ± 0.0006 Å
c	8.9027 ± 0.0006 Å
α	90°
β	90.648 ± 0.004°
γ	90°
Cell volume	1838.5 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0996
Residual factor for significantly intense reflections	0.069
Weighted residual factors for significantly intense reflections	0.1722
Weighted residual factors for all reflections included in the refinement	0.1935
Goodness-of-fit parameter for all reflections included in the refinement	1.005
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504207.cif
176729	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.	1504207.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504207.cif
39498	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504207 via cif-deposit CGI script.	1504207.cif