Crystallography Open Database

Information card for entry 4124136

Preview

Coordinates	4124136.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C128 H154 B2 N16 O8 Zn2
Calculated formula	C128 H154 B2 N16 O8 Zn2
Title of publication	Determining the Conformational Landscape of σ and π Coupling Using para-Phenylene and "Aviram-Ratner" Bridges.
Authors of publication	Stasiw, Daniel E.; Zhang, Jinyuan; Wang, Guangbin; Dangi, Ranjana; Stein, Benjamin W.; Shultz, David A.; Kirk, Martin L.; Wojtas, Lukasz; Sommer, Roger D.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	29
Pages of publication	9222 - 9225
a	13.3325 ± 0.0003 Å
b	28.3571 ± 0.0007 Å
c	34.14 ± 0.0008 Å
α	90°
β	100.62 ± 0.001°
γ	90°
Cell volume	12686.3 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0768
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.1297
Weighted residual factors for all reflections included in the refinement	0.1412
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
152850 (current)	2015-08-05	cif/ Updating files of 4124134, 4124135, 4124136, 4124137, 4124138 Original log message: Adding full bibliography for 4124134--4124138.cif.	4124136.cif
152096	2015-07-16	cif/ Adding structures of 4124136 via cif-deposit CGI script.	4124136.cif