Crystallography Open Database

Information card for entry 7219247

7219246 << 7219247 >> 7219248

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Structure parameters

Formula	C27 H24 O
Calculated formula	C27 H24 O
SMILES	O(c1ccc(c2ccc3ccc4cc(cc5ccc2c3c45)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	34.643 ± 0.004 Å
b	11.0927 ± 0.0016 Å
c	10.1811 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	3912.4 ± 0.9 Å³
Cell temperature	113 K
Ambient diffraction temperature	113 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for significantly intense reflections	0.036
Weighted residual factors for all reflections included in the refinement	0.1041
Goodness-of-fit parameter for all reflections included in the refinement	1.123
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7219247.cif
180523	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.	7219247.cif
129489	2015-01-09	cif/ Adding structures of 7219245, 7219246, 7219247, 7219248, 7219249, 7219250 via cif-deposit CGI script.	7219247.cif