Crystallography Open Database

Information card for entry 1548565

Preview

Coordinates	1548565.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H51.88 Br4 Co N3 O Zn
Calculated formula	C37 H51.884 Br4 Co N3 O Zn
SMILES	Br[Co]12([Br][Zn](Br)(Br)[O]3CCCC3)[N](=C(c3[n]1c(C(=[N]2c1c(cccc1C(C)C)C(C)C)C)ccc3)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Regioselective Simmons-Smith-type cyclopropanations of polyalkenes enabled by transition metal catalysis.
Authors of publication	Werth, Jacob; Uyeda, Christopher
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	6
Pages of publication	1604 - 1609
a	12.6608 ± 0.0008 Å
b	17.559 ± 0.0013 Å
c	18.5345 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	4120.4 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.057
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.119
Weighted residual factors for all reflections included in the refinement	0.1234
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
228736 (current)	2019-11-17	cif/ Updating files of 1548565 Original log message: Adding full bibliography for 1548565.cif.	1548565.cif
204670	2018-01-03	cif/ Adding structures of 1548565 via cif-deposit CGI script.	1548565.cif