Crystallography Open Database

Information card for entry 4027407

Preview

Coordinates	4027407.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H37 B O2
Calculated formula	C30 H37 B O2
Title of publication	Ir-Catalyzed Direct Borylation at the 4-Position of Pyrene
Authors of publication	Zhiqiang Liu; Yuanyuan Wang; Ying Chen; Jie Liu; Qi Fang; Christian Kleeberg; Todd B. Marder
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	7124 - 7128
a	14.4974 ± 0.0006 Å
b	15.9362 ± 0.0007 Å
c	12.8494 ± 0.0005 Å
α	90°
β	111.3 ± 0.003°
γ	90°
Cell volume	2765.9 ± 0.2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.1525
Residual factor for significantly intense reflections	0.0782
Weighted residual factors for significantly intense reflections	0.2032
Weighted residual factors for all reflections included in the refinement	0.2416
Goodness-of-fit parameter for all reflections included in the refinement	1.226
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178453 (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 4/02/74.	4027407.cif
81489	2013-04-15	cif/ Adding structures of 4027407 via cif-deposit CGI script.	4027407.cif