Crystallography Open Database

Information card for entry 4027409

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Structure parameters

Formula	C34 H43 B3 O6
Calculated formula	C34 H43 B3 O6
SMILES	c1c(cc2c(cc3cc(cc4ccc1c2c34)B1OC(C(C)(C)O1)(C)C)B1OC(C(O1)(C)C)(C)C)B1OC(C(O1)(C)C)(C)C
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	10.2047 ± 0.0002 Å
b	12.2407 ± 0.0002 Å
c	13.1535 ± 0.0003 Å
α	90°
β	101.253 ± 0.001°
γ	90°
Cell volume	1611.45 ± 0.06 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0826
Residual factor for significantly intense reflections	0.0763
Weighted residual factors for significantly intense reflections	0.1862
Weighted residual factors for all reflections included in the refinement	0.1911
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
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.	4027409.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.	4027409.cif
81491	2013-04-15	cif/ Adding structures of 4027409 via cif-deposit CGI script.	4027409.cif