Crystallography Open Database

Information card for entry 1544629

Preview

Coordinates	1544629.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H68 B4 Cl8 Fe2 N14 O12
Calculated formula	C56 H68 B4 Cl8.0001 Fe2 N14 O12
SMILES	[Fe]12345[N]6O[B]7(O[N]4=C4C(=[N]5O[B](O[N]1=C1C=6CCCC1)(O[N]3=C1C(=[N]2O7)CCCC1)c1cc(ccc1)[B]12O[N]3[Fe]5678[N](O[B](O[N]6=C6C(=[N]5O1)CCCC6)(O[N]8=C1C(=[N]7O2)CCCC1)c1cnccc1)=C1C=3CCCC1)CCCC4)c1cnccc1.ClCCl.ClCCl.ClCCl.ClCCl
Title of publication	PdII2L4-type coordination cages up to three nanometers in size
Authors of publication	Jansze, Suzanne M.; Wise, Matthew D.; Vologzhanina, Anna V.; Scopelliti, Rosario; Severin, Kay
Journal of publication	Chem. Sci.
Year of publication	2017
Journal volume	8
Journal issue	3
Pages of publication	1901
a	19.4453 ± 0.0005 Å
b	15.7177 ± 0.0002 Å
c	23.5873 ± 0.0007 Å
α	90°
β	109.174 ± 0.003°
γ	90°
Cell volume	6809.2 ± 0.3 Å³
Cell temperature	140 ± 0.2 K
Ambient diffraction temperature	140 ± 0.2 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	0.1089
Residual factor for significantly intense reflections	0.0848
Weighted residual factors for significantly intense reflections	0.176
Weighted residual factors for all reflections included in the refinement	0.1888
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
193752 (current)	2017-03-05	cif/ Updating files of 1544629, 1544630, 1544631, 1544632, 1544633, 1544634, 1544635 Original log message: Adding full bibliography for 1544629--1544635.cif.	1544629.cif
188583	2016-11-19	cif/ Adding structures of 1544629, 1544630, 1544631, 1544632, 1544633, 1544634, 1544635 via cif-deposit CGI script.	1544629.cif