Crystallography Open Database

Information card for entry 4027408

Preview

Coordinates	4027408.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H32 F6
Calculated formula	C37 H32 F6
SMILES	c1c(cc2c(cc3cc(cc4ccc1c2c34)C(C)(C)C)c1ccc(cc1)C)C(C)(C)C.c1(c(c(c(c(c1F)F)F)F)F)F
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	6.9096 ± 0.0005 Å
b	28.792 ± 0.002 Å
c	16.0491 ± 0.0012 Å
α	90°
β	99.82 ± 0.004°
γ	90°
Cell volume	3146 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.1922
Residual factor for significantly intense reflections	0.0676
Weighted residual factors for significantly intense reflections	0.1807
Weighted residual factors for all reflections included in the refinement	0.2505
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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.	4027408.cif
81490	2013-04-15	cif/ Adding structures of 4027408 via cif-deposit CGI script.	4027408.cif