Crystallography Open Database

Information card for entry 4507291

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Coordinates	4507291.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H32 Br2 N2 O2
Calculated formula	C34 H32 Br2 N2 O2
SMILES	Brc1c(ccc(c1)C12CC3(CC(C1)CC(C2)C3)c1cc(Br)c(cc1)O)O.c1cc(ccn1)/C=C/c1ccncc1
Title of publication	Hydrogen-Bonded 1D Chains Formed from Adamantane-Based Bisphenols and Bispyridines: Influences of Substitution Groups on Phenol Ring
Authors of publication	Masu, Hyuma; Tominaga, Masahide; Azumaya, Isao
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	2
Pages of publication	752
a	33.81 ± 0.013 Å
b	11.423 ± 0.004 Å
c	7.647 ± 0.003 Å
α	90°
β	101.221 ± 0.004°
γ	90°
Cell volume	2896.9 ± 1.9 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0383
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0882
Weighted residual factors for all reflections included in the refinement	0.0898
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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