Crystallography Open Database

Information card for entry 4027410

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Structure parameters

Common name	2,4,7-tri-tolyl-pyrene
Formula	C37 H28
Calculated formula	C37 H28
SMILES	Cc1ccc(c2cc3c4c5c(cc(c6ccc(C)cc6)cc5c(cc4c2)c2ccc(cc2)C)cc3)cc1
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	6.459 ± 0.005 Å
b	15.98 ± 0.012 Å
c	24.291 ± 0.019 Å
α	90°
β	95.458 ± 0.011°
γ	90°
Cell volume	2496 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	2
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	0.1256
Residual factor for significantly intense reflections	0.0596
Weighted residual factors for significantly intense reflections	0.1478
Weighted residual factors for all reflections included in the refinement	0.1912
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027410.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4027410.cif
178453	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.	4027410.cif
81492	2013-04-15	cif/ Adding structures of 4027410 via cif-deposit CGI script.	4027410.cif