Crystallography Open Database

Information card for entry 7100460

Preview

Coordinates	7100460.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H60 B4 Cl4 O8
Calculated formula	C46 H60 B4 Cl4 O8
SMILES	B1(c2cc3cc(B4OC(C(O4)(C)C)(C)C)cc4c5cc(B6OC(C(O6)(C)C)(C)C)cc6cc(B7OC(C(O7)(C)C)(C)C)cc(c(c2)c34)c56)OC(C)(C(O1)(C)C)C.ClCCl.C(Cl)Cl
Title of publication	Selective Ir-Catalysed Borylation of Polycyclic Aromatic Hydrocarbons: Structures of Naphthalene-2,6-bis(boronate), Pyrene-2,7-bis(boronate) and Perylene-2,5,8,11-tetra(boronate) esters
Authors of publication	Todd Marder; Andrei S. Batsanov; David N. Coventry; Andres Eduardo Goeta; Judith A.K. Howard; Robin N Perutz
Journal of publication	Chemical Communications
Year of publication	2005
a	6.6669 ± 0.0005 Å
b	12.519 ± 0.001 Å
c	14.791 ± 0.001 Å
α	103.68 ± 0.01°
β	99.11 ± 0.01°
γ	96.5 ± 0.01°
Cell volume	1169.7 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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