Crystallography Open Database

Information card for entry 4511026

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Structure parameters

Formula	C46 H52 N2 O4
Calculated formula	C46 H52 N2 O4
SMILES	O=C1CC(CC2=C1C(c1ccc(cc1)c1ccc(cc1)C1C3=C(NC4=C1C(=O)CC(C4)(C)C)CC(CC3=O)(C)C)C1=C(N2)CC(CC1=O)(C)C)(C)C
Title of publication	Structure and Properties of Modular Components for Applications in Topological Supramolecular Chemistry
Authors of publication	Cagulada, Amy M.; Lynch, Daniel E.; Hamilton, Darren G.
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	2
Pages of publication	825
a	12.595 ± 0.0011 Å
b	16.2095 ± 0.0014 Å
c	19.9048 ± 0.0018 Å
α	90°
β	93.535 ± 0.002°
γ	90°
Cell volume	4056 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.1085
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1251
Weighted residual factors for all reflections included in the refinement	0.15
Goodness-of-fit parameter for all reflections included in the refinement	0.975
Diffraction radiation wavelength	0.7848 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4511026.cif
179657	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/10.	4511026.cif
114670	2014-05-29	cif/ Adding structures of 4511026 via cif-deposit CGI script.	4511026.cif