Crystallography Open Database

Information card for entry 4349234

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Structure parameters

Formula	C27 H15 N3 O3
Calculated formula	C27 H15 N3 O3
SMILES	C(#N)c1ccc(cc1)CN1C(=O)c2cccc3c(Oc4ccc(cc4)C#N)ccc(C1=O)c23
Title of publication	Flexible Porous Coordination Polymers from Divergent Photoluminescent 4-Oxo-1,8-naphthalimide Ligands.
Authors of publication	Hawes, Chris S.; Byrne, Kevin; Schmitt, Wolfgang; Gunnlaugsson, Thorfinnur
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	21
Pages of publication	11570 - 11582
a	10.4422 ± 0.001 Å
b	6.859 ± 0.0007 Å
c	29.249 ± 0.003 Å
α	90°
β	95.909 ± 0.002°
γ	90°
Cell volume	2083.8 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.02 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	0.1169
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1001
Weighted residual factors for all reflections included in the refinement	0.1203
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4349234.cif
233751	2019-11-23	cif/ Adding structures of 4349234, 4349235, 4349236, 4349237, 4349238 via cif-deposit CGI script.	4349234.cif