Crystallography Open Database

Information card for entry 7241763

Preview

Coordinates	7241763.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H30 N12 O8 Zn
Calculated formula	C36 H30 N12 O8 Zn
SMILES	[Zn]1234([n]5ccccc5C(c5ccccn5)=[N]1NC(Nc1ccccc1)=[O]2)[n]1ccccc1C(c1ccccn1)=[N]3NC(Nc1ccccc1)=[O]4.N(=O)(=O)[O-].N(=O)(=O)[O-]
Title of publication	Evaluating the role of a urea-like motif in enhancing the thermal and mechanical strength of supramolecular gels
Authors of publication	Tómasson, Daníel Arnar; Ghosh, Dipankar; Kurup, M. R. Prathapachandra; Mulvee, Matthew T.; Damodaran, Krishna K.
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	3
Pages of publication	617 - 628
a	13.4129 ± 0.0008 Å
b	18.8966 ± 0.0012 Å
c	15.1602 ± 0.0009 Å
α	90°
β	113.177 ± 0.002°
γ	90°
Cell volume	3532.4 ± 0.4 Å³
Cell temperature	121 ± 2 K
Ambient diffraction temperature	120.78 K
Number of distinct elements	5
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	0.0533
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0744
Weighted residual factors for all reflections included in the refinement	0.0794
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
261634 (current)	2021-02-05	cif/ Updating files of 7241758, 7241759, 7241760, 7241761, 7241762, 7241763 Original log message: Adding full bibliography for 7241758--7241763.cif.	7241763.cif
259739	2020-12-10	cif/ Adding structures of 7241758, 7241759, 7241760, 7241761, 7241762, 7241763 via cif-deposit CGI script.	7241763.cif