Crystallography Open Database

Information card for entry 4104907

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Structure parameters

Formula	C32 H26 N6 O6
Calculated formula	C32 H26 N6 O6
SMILES	N12Cc3c(C#Cc4ccncc4)ccc(C#Cc4ccncc4)c3CN3C(=O)NC(C13C(=O)OCC)(C(=O)OCC)NC2=O
Title of publication	Supramolecular Rhombic Grids Formed from Bimolecular Building Blocks
Authors of publication	Neng-Fang She; Meng Gao; Xiang-Gao Meng; Guang-Fu Yang; Johannes A. A. W. Elemans; An-Xin Wu; Lyle Isaacs
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	11695 - 11697
a	9.0638 ± 0.0007 Å
b	24.795 ± 0.0018 Å
c	12.9383 ± 0.0009 Å
α	90°
β	94.374 ± 0.001°
γ	90°
Cell volume	2899.2 ± 0.4 Å³
Cell temperature	292 ± 2 K
Ambient diffraction temperature	292 ± 2 K
Number of distinct elements	4
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	0.079
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1302
Weighted residual factors for all reflections included in the refinement	0.1415
Goodness-of-fit parameter for all reflections included in the refinement	0.929
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4104907.cif
178795	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/49.	4104907.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104907.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104907.cif
29938	2011-11-08	../uploads/cif-deposit/cod/cif Adding structures of 4104907 via cif-deposit CGI script.	4104907.cif