Crystallography Open Database

Information card for entry 7021445

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Coordinates	7021445.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H67 B N4 O7 Zn2
Calculated formula	C64 H67 B N4 O7 Zn2
SMILES	Cc1cc2c3c(c1)C[N]14CC[O](C)[Zn]564([n]4c(C1)cccc4)[O]3[Zn]1([N](C2)(Cc2cccc[n]12)Cc1ccc(cc1)C=C)([O]=C(C)O5)OC(C)=[O]6.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.C(C)(C)O
Title of publication	Asymmetric zinc(ii) complexes as functional and structural models for phosphoesterases.
Authors of publication	Daumann, Lena J.; Marty, Laurène; Schenk, Gerhard; Gahan, Lawrence R.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	26
Pages of publication	9574 - 9584
a	13.3209 ± 0.0006 Å
b	15.0129 ± 0.0007 Å
c	16.4893 ± 0.0006 Å
α	91.81 ± 0.003°
β	108.35 ± 0.004°
γ	110.363 ± 0.004°
Cell volume	2897.2 ± 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	0.0557
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1321
Weighted residual factors for all reflections included in the refinement	0.1401
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179919 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/14.	7021445.cif
86944	2013-07-12	cif/ Adding structures of 7021444, 7021445 via cif-deposit CGI script.	7021445.cif