Crystallography Open Database

Information card for entry 7219245

7219244 << 7219245 >> 7219246

Preview

Coordinates	7219245.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H30 O2
Calculated formula	C34 H30 O2
SMILES	O(c1ccc(c2c3c4c(c(c2)c2ccc(OC)cc2)ccc2c4c(cc3)cc(c2)C(C)(C)C)cc1)C
Title of publication	Iron(iii) bromide catalyzed bromination of 2-tert-butylpyrene and corresponding position-dependent aryl-functionalized pyrene derivatives
Authors of publication	Feng, Xing; Hu, Jian-Yong; Tomiyasu, Hirotsugu; Tao, Zhu; Redshaw, Carl; Elsegood, Mark R. J.; Horsburgh, Lynne; Teat, Simon J.; Wei, Xian-Fu; Yamato, Takehiko
Journal of publication	RSC Adv.
Year of publication	2014
Journal volume	5
Journal issue	12
Pages of publication	8835
a	18.815 ± 0.014 Å
b	15.629 ± 0.011 Å
c	8.851 ± 0.006 Å
α	90°
β	103.255 ± 0.009°
γ	90°
Cell volume	2533 ± 3 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 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 significantly intense reflections	0.1034
Weighted residual factors for all reflections included in the refinement	0.3036
Goodness-of-fit parameter for all reflections included in the refinement	1.186
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180523 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/92.	7219245.cif
129489	2015-01-09	cif/ Adding structures of 7219245, 7219246, 7219247, 7219248, 7219249, 7219250 via cif-deposit CGI script.	7219245.cif