Crystallography Open Database

Information card for entry 4335531

Preview

Coordinates	4335531.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Diacidzn
Formula	C46 H44 Cl3 K N6 O9 Zn3
Calculated formula	C46 H44 Cl3 K N6 O9 Zn3
SMILES	C1(=O)C[N]2(c3ccccc3)Cc3cccc4CN(c5ccccc5)CC5=[O][Zn]6([O]=C7C[N]8(Cc9cccc%10C[N]%11(CC%12=[O][Zn]%132([n]34)[O]5[K]2([O]1%13)([O]%12[Zn]8%11([n]9%10)([O]72)Cl)([OH2])[Cl]6)c1ccccc1)c1ccccc1)Cl
Title of publication	Increasing the Dynamic Range of Metal Ion Affinity Changes in Zn2+ Photocages Using Multiple Nitrobenzyl Groups
Authors of publication	Celina Gwizdala; Prem N. Basa; John C. MacDonald; Shawn C. Burdette
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	8483 - 8494
a	22.191 ± 0.003 Å
b	16.576 ± 0.0019 Å
c	12.8734 ± 0.0016 Å
α	90°
β	94.59 ± 0.004°
γ	90°
Cell volume	4720.1 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0585
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1019
Weighted residual factors for all reflections included in the refinement	0.1153
Goodness-of-fit parameter for all reflections included in the refinement	1.228
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179458 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/55.	4335531.cif
101464	2014-02-14	cif/ Adding structures of 4335531 via cif-deposit CGI script.	4335531.cif