Crystallography Open Database

Information card for entry 2002975

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Preview

Coordinates	2002975.cif
Structure factors	2002975.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	4,4'-Sulfonyldiphenol–4,4'-trimethylenedipyridine (1/1)
Formula	C25 H24 N2 O4 S
Calculated formula	C25 H24 N2 O4 S
SMILES	S(=O)(=O)(c1ccc(O)cc1)c1ccc(O)cc1.n1ccc(cc1)CCCc1ccncc1
Title of publication	Crystal engineering using bisphenols: interwoven ladders, sheet and framework structures in the binary adducts of 4,4'-sulfonyldiphenol with pyrazine (2/1), 4,4'-bipyridyl (1/1), <i>trans</i>-1,2-bis(4-pyridyl)ethene (1/1), 1,2-bis(4-pyridyl)ethane (1/1) and 4,4'-trimethylenedipyridine (1/1), and in 4,4'-sulfonyldiphenol–4,4'-trimethylenedipiperidine–water (2/2/1)
Authors of publication	Ferguson, George; Glidewell, Christopher; Gregson, Richard M.; Lavender, Emma S.
Journal of publication	Acta Crystallographica, Section B: Structural Science
Year of publication	1999
Journal volume	55
Journal issue	4
Pages of publication	573 - 590
a	10.0292 ± 0.001 Å
b	15.579 ± 0.002 Å
c	15.0208 ± 0.001 Å
α	90°
β	105.47 ± 0.001°
γ	90°
Cell volume	2261.9 ± 0.4 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	5
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	0.0692
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for all reflections included in the refinement	0.1151
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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