Crystallography Open Database

Information card for entry 4035813

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Coordinates	4035813.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H52.8 Cl4 N8 O16.4
Calculated formula	C40 H52.822 Cl4 N8 O16.411
Title of publication	Chiral Cryptates Derived from a Hexaazamacrocycle.
Authors of publication	Gerus, Aleksandra; Ślepokura, Katarzyna; Panek, Jarosław; Turek, Aleksandra; Lisowski, Jerzy
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	12
Pages of publication	6748 - 6753
a	11.232 ± 0.002 Å
b	12.217 ± 0.002 Å
c	33.308 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	4570.6 ± 1.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1199
Residual factor for significantly intense reflections	0.0746
Weighted residual factors for significantly intense reflections	0.1461
Weighted residual factors for all reflections included in the refinement	0.1668
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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