Crystallography Open Database

Information card for entry 4029957

Preview

Coordinates	4029957.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H26 Cl3 I O
Calculated formula	C28 H26 Cl3 I O
Title of publication	Regiocontrolled synthesis and optical resolution of mono-, di-, and trisubstituted tribenzotriquinacene derivatives: key building blocks for further assembly into molecular squares and cubes.
Authors of publication	Xu, Wen-Rong; Chow, Hak-Fun; Cao, Xiao-Ping; Kuck, Dietmar
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	19
Pages of publication	9335 - 9346
a	6.244 ± 0.0006 Å
b	14.7133 ± 0.0014 Å
c	29.145 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2677.5 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0644
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1672
Weighted residual factors for all reflections included in the refinement	0.1775
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
178478 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/99.	4029957.cif
124817	2014-10-06	cif/ Updating files of 4029957, 4029958 Original log message: Adding full bibliography for 4029957--4029958.cif.	4029957.cif
124127	2014-09-23	cif/ Adding structures of 4029957 via cif-deposit CGI script.	4029957.cif