Crystallography Open Database

Information card for entry 4031490

Preview

Coordinates	4031490.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C117.72 H89.72 Cl17.16 N18 Zn2
Calculated formula	C117.72 H89.72 Cl17.16 N18 Zn2
Title of publication	Controllable Synthesis of Covalent Porphyrinic Cages with Varying Sizes via Template-Directed Imine Condensation Reactions.
Authors of publication	Ding, Huimin; Wu, Xiaojun; Zeller, Matthias; Xie, Yunpeng; Wang, Cheng
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	18
Pages of publication	9360 - 9364
a	14.171 ± 0.003 Å
b	14.945 ± 0.003 Å
c	17.378 ± 0.003 Å
α	93.35 ± 0.03°
β	111.87 ± 0.03°
γ	115.3 ± 0.03°
Cell volume	2982.2 ± 1.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1113
Residual factor for significantly intense reflections	0.0819
Weighted residual factors for significantly intense reflections	0.2381
Weighted residual factors for all reflections included in the refinement	0.2696
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.72 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
160549 (current)	2015-10-06	cif/ Updating files of 4031489, 4031490 Original log message: Adding full bibliography for 4031489--4031490.cif.	4031490.cif
155852	2015-09-11	cif/ Adding structures of 4031490 via cif-deposit CGI script.	4031490.cif