Crystallography Open Database

Information card for entry 7113535

Preview

Coordinates	7113535.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H80 Br2 N6 O15 Zn
Calculated formula	C60.01 H76 Br2 N6 O15 Zn
Title of publication	Unusual structure of the dimeric 4-bromocalcimycin‒Zn^2+^ complex
Authors of publication	Vila, Stéphane; Canet, Isabelle; Guyot, Jacques; Jeminet, Georges; Toupet, Loïc
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	4
Pages of publication	516 - 517
a	15.4503 ± 0.0001 Å
b	15.4503 ± 0.0001 Å
c	52.1008 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	12437.1 ± 0.15 Å³
Cell temperature	110 ± 1 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.1635
Residual factor for significantly intense reflections	0.0974
Weighted residual factors for significantly intense reflections	0.2404
Weighted residual factors for all reflections included in the refinement	0.2763
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Duplicate of	7103975
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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