Crystallography Open Database

Information card for entry 4028331

Preview

Coordinates	4028331.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C75 H53 B2 Cl3 F4 N10 O6
Calculated formula	C74 H52 B2 F4 N10 O6
Title of publication	Synthesis and Functionalization of BF2-Complexes of meso-Free 25-Oxasmaragdyrin
Authors of publication	Hemanta Kalita; Way-Zen Lee; Mangalampalli Ravikanth
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	6285 - 6290
a	16.8116 ± 0.001 Å
b	10.7857 ± 0.0004 Å
c	35.2377 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	6389.5 ± 0.5 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1387
Residual factor for significantly intense reflections	0.0662
Weighted residual factors for significantly intense reflections	0.1279
Weighted residual factors for all reflections included in the refinement	0.1504
Goodness-of-fit parameter for all reflections included in the refinement	0.933
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
178462 (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 4/02/83.	4028331.cif
94518	2014-01-24	cif/ Adding structures of 4028331 via cif-deposit CGI script.	4028331.cif