Crystallography Open Database

Information card for entry 7158924

Preview

Coordinates	7158924.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	macrocycle
Formula	C48 H44 N4 O10
Calculated formula	C48 H44 N4 O10
SMILES	O(CC)c1c(OCC)cc2/N=C/c3cccc(Oc4cccc(c4O)/C=N/c4cc(OCC)c(OCC)cc4/N=C/c4cccc(Oc5cccc(c5O)/C=N/c2c1)c4O)c3O
Title of publication	Noncooperative guest binding by metal-free [2 + 2] Schiff-base macrocycles
Authors of publication	Chaudhry, Mohammad T.; Patrick, Brian O.; Akine, Shigehisa; MacLachlan, Mark J.
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2022
a	47.0846 ± 0.0012 Å
b	47.0846 ± 0.0012 Å
c	10.6294 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	20407.8 ± 1.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0853
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1409
Weighted residual factors for all reflections included in the refinement	0.1556
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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