Crystallography Open Database

Information card for entry 4124906

Preview

Coordinates	4124906.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 B2 Fe N8 O6
Calculated formula	C16 H14 B2 Fe N8 O6
SMILES	[Fe]12345[N]6O[B]7(O[N]2=CC=[N]3O[B](O[N]1=CC=6)(O[N]5=CC=[N]4O7)c1cccnc1)c1cccnc1
Title of publication	Ligand Aspect Ratio as a Decisive Factor for the Self-Assembly of Coordination Cages.
Authors of publication	Jansze, Suzanne M.; Cecot, Giacomo; Wise, Matthew D.; Zhurov, Konstantin O.; Ronson, Tanya K.; Castilla, Ana M.; Finelli, Alba; Pattison, Philip; Solari, Euro; Scopelliti, Rosario; Zelinskii, Genrikh E.; Vologzhanina, Anna V.; Voloshin, Yan Z.; Nitschke, Jonathan R.; Severin, Kay
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	6
Pages of publication	2046 - 2054
a	6.6568 ± 0.0009 Å
b	12.4735 ± 0.0019 Å
c	13.0553 ± 0.0018 Å
α	61.706 ± 0.003°
β	85.502 ± 0.003°
γ	75.77 ± 0.003°
Cell volume	924.3 ± 0.2 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.0468
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0924
Weighted residual factors for all reflections included in the refinement	0.0978
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
177401 (current)	2016-03-04	cif/ Updating files of 4124901, 4124902, 4124903, 4124904, 4124905, 4124906, 4124907, 4124908, 4124909 Original log message: Adding full bibliography for 4124901--4124909.cif.	4124906.cif
176298	2016-02-10	cif/ Adding structures of 4124906 via cif-deposit CGI script.	4124906.cif