Crystallography Open Database

Information card for entry 7704059

Preview

Coordinates	7704059.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H72 N7 O20.5 P2 Zn2
Calculated formula	C43 H46 N7 O8 P2 Zn2
SMILES	[Zn]12345[O]6[Zn]789([N](Cc%10c6c(cc(c%10)CC[NH2+]Cc6ccccc6)C[N]1(Cc1cccc[n]21)Cc1cccc[n]31)(Cc1cccc[n]71)Cc1cccc[n]81)OP(=O)(C(P(=O)(O9)O5)([O-])C)O4
Title of publication	Molecular recognition of bisphosphonate-based drugs by di-zinc receptors in aqueous solution and on gold nanoparticles.
Authors of publication	Torres-Huerta, Aaron; Chan, Tiffany G.; White, Andrew J. P.; Vilar, Ramon
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	18
Pages of publication	5939 - 5948
a	13.6466 ± 0.0011 Å
b	14.0282 ± 0.0007 Å
c	16.2009 ± 0.0009 Å
α	91.859 ± 0.004°
β	96.471 ± 0.005°
γ	117.397 ± 0.007°
Cell volume	2723.5 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0687
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.107
Weighted residual factors for all reflections included in the refinement	0.1214
Goodness-of-fit parameter for all reflections included in the refinement	0.971
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
252819 (current)	2020-06-05	cif/ Updating files of 7704059, 7704060 Original log message: Adding full bibliography for 7704059--7704060.cif.	7704059.cif
250747	2020-04-14	cif/ Adding structures of 7704059, 7704060 via cif-deposit CGI script.	7704059.cif