Crystallography Open Database

Information card for entry 4035760

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Coordinates	4035760.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C115 H152 Cl2 F N16
Calculated formula	C115 H152 Cl2 F N16
Title of publication	Switching from Negative-Cooperativity to No-Cooperativity in the Binding of Ion-Pair Dimers by a Bis(calix[4]pyrrole) Macrocycle.
Authors of publication	Molina-Muriel, Ricardo; Aragay, Gemma; Escudero-Adán, Eduardo C; Ballester, Pablo
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	21
Pages of publication	13507 - 13514
a	11.409 ± 0.0005 Å
b	44.6389 ± 0.0019 Å
c	21.1247 ± 0.0008 Å
α	90°
β	101.254 ± 0.004°
γ	90°
Cell volume	10551.6 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.1922
Residual factor for significantly intense reflections	0.0882
Weighted residual factors for significantly intense reflections	0.2054
Weighted residual factors for all reflections included in the refinement	0.2397
Goodness-of-fit parameter for all reflections included in the refinement	1.207
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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