Crystallography Open Database

Information card for entry 4335646

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Structure parameters

Formula	C21 H27 F N2 O2 S
Calculated formula	C21 H27 F N2 O2 S
SMILES	S(=O)(=O)(/N=C(N(C(C)C)C(C)C)\Cc1ccc(F)cc1)c1ccc(C)cc1
Title of publication	Porous Metal-Organic Framework Catalyzing the Three-Component Coupling of Sulfonyl Azide, Alkyne, and Amine
Authors of publication	Tao Yang; Hao Cui; Changhe Zhang; Li Zhang; Cheng-Yong Su
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	9053 - 9059
a	8.1839 ± 0.0005 Å
b	11.2473 ± 0.001 Å
c	12.4963 ± 0.001 Å
α	113.369 ± 0.008°
β	100.239 ± 0.006°
γ	98.051 ± 0.006°
Cell volume	1010.45 ± 0.16 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0521
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.13
Weighted residual factors for all reflections included in the refinement	0.1432
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4335646.cif
179459	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/56.	4335646.cif
101581	2014-02-14	cif/ Adding structures of 4335646 via cif-deposit CGI script.	4335646.cif