Crystallography Open Database

Information card for entry 4035810

Preview

Coordinates	4035810.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H52 Br N8 Na O2
Calculated formula	C40 H48 Br0.999 N8 Na O1.91633
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	11.966 ± 0.004 Å
b	13.517 ± 0.005 Å
c	19.836 ± 0.005 Å
α	95.32 ± 0.03°
β	104.25 ± 0.03°
γ	106.6 ± 0.03°
Cell volume	2933.8 ± 1.8 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1837
Residual factor for significantly intense reflections	0.095
Weighted residual factors for significantly intense reflections	0.2062
Weighted residual factors for all reflections included in the refinement	0.2642
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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