Crystallography Open Database

Information card for entry 4022810

Preview

Coordinates	4022810.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68.5 H71.5 Cl10.5 N8 O6 S
Calculated formula	C68.5 H71.5 Cl10.5 N8 O6 S
Title of publication	Bipyrrole- and Dipyrromethane-Based Amido-imine Hybrid Macrocycles. New Receptors for Oxoanions
Authors of publication	Evgeny A. Katayev; Nikolay V. Boev; Victor N. Khrustalev; Yuri A. Ustynyuk; I. G. Tananaev; Jonathan L. Sessler
Journal of publication	Journal of Organic Chemistry
Year of publication	2007
Journal volume	72
Pages of publication	2886 - 2896
a	16.94 ± 0.03 Å
b	32.91 ± 0.04 Å
c	13.758 ± 0.018 Å
α	90°
β	95.16 ± 0.02°
γ	90°
Cell volume	7640 ± 18 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
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	0.2351
Residual factor for significantly intense reflections	0.0765
Weighted residual factors for significantly intense reflections	0.1584
Weighted residual factors for all reflections included in the refinement	0.2035
Goodness-of-fit parameter for all reflections included in the refinement	0.792
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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