Crystallography Open Database

Information card for entry 7116355

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Structure parameters

Common name	2,3DhaTphmonomer
Formula	C20 H16 N2 O2
Calculated formula	C20 H16 N2 O2
SMILES	c1(/N=C/c2ccc(/C=N/c3ccccc3)c(c2O)O)ccccc1
Title of publication	Bifunctional covalent organic frameworks with two dimensional organocatalytic micropores
Authors of publication	Digambar Balaji Shinde; Sharath Kandambeth; Pradip Pachfule; Raya Rahul Kumar; Rahul Banerjee
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	310
a	7.0094 ± 0.0003 Å
b	7.0094 ± 0.0003 Å
c	32.787 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1610.88 ± 0.14 Å³
Cell temperature	250 ± 2 K
Ambient diffraction temperature	250 ± 2 K
Number of distinct elements	4
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0672
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.1411
Weighted residual factors for all reflections included in the refinement	0.1455
Goodness-of-fit parameter for all reflections included in the refinement	1.151
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7116355.cif
180277	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/63.	7116355.cif
171494	2015-12-14	cod/ (antanas@echidna.ibt.lt) Removing publication details from _chemical_name_systematic and _chemical_name_common tag values in multiple entries.	7116355.cif
129611	2015-01-14	cif/ Adding structures of 7116354, 7116355 via cif-deposit CGI script.	7116355.cif