Crystallography Open Database

Information card for entry 7005207

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Coordinates	7005207.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H72 Cl2 Cu2 N10 O11
Calculated formula	C43 H66 Cl2 Cu2 N8 O11
Title of publication	N-methylation of macrobicycles reduces encapsulation ability.
Authors of publication	Derossi, Sofia; Farrell, David T.; Harding, Charles J.; McKee, Vickie; Nelson, Jane
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2007
Journal issue	18
Pages of publication	1762 - 1772
a	11.9441 ± 0.0005 Å
b	13.3353 ± 0.0006 Å
c	18.3828 ± 0.0008 Å
α	106.332 ± 0.001°
β	104.34 ± 0.001°
γ	102.945 ± 0.001°
Cell volume	2582.9 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0423
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0855
Weighted residual factors for all reflections included in the refinement	0.0898
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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