Crystallography Open Database

Information card for entry 2012372

2012371 << 2012372 >> 2012373

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Coordinates	2012372.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	meso-octamethylcalix[4]pyrrole - dimethyl sulfoxied solvate
Formula	C30 H42 N4 O S
Calculated formula	C30 H42 N4 O S
Title of publication	Room-temperature monoclinic and low-temperature triclinic phase-transition structures of <i>meso</i>-octamethylcalix[4]pyrrole‒dimethyl sulfoxide (1/1)
Authors of publication	Lynch, Vincent M.; Gale, Philip A.; Sessler, Jonathan L.; Madeiros, David
Journal of publication	Acta Crystallographica Section C
Year of publication	2001
Journal volume	57
Journal issue	12
Pages of publication	1426 - 1428
a	10.362 ± 0.003 Å
b	23.468 ± 0.01 Å
c	12.373 ± 0.007 Å
α	90.23 ± 0.04°
β	107.64 ± 0.04°
γ	88.35 ± 0.03°
Cell volume	2866 ± 2 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1726
Residual factor for significantly intense reflections	0.0808
Weighted residual factors for all reflections	0.2122
Weighted residual factors for all reflections included in the refinement	0.1548
Goodness-of-fit parameter for all reflections	1.028
Goodness-of-fit parameter for all reflections included in the refinement	1.106
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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