Crystallography Open Database

Information card for entry 4130847

Preview

Coordinates	4130847.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H17 N O6
Calculated formula	C24 H17 N O6
SMILES	O(C(=O)c1ccc(cc1)C#Cc1c(N(=O)=O)cc(c2ccc(cc2)C(=O)OC)cc1)C
Title of publication	Establishing Porosity Gradients within Metal-Organic Frameworks Using Partial Postsynthetic Ligand Exchange.
Authors of publication	Liu, Chong; Zeng, Chenjie; Luo, Tian-Yi; Merg, Andrea D.; Jin, Rongchao; Rosi, Nathaniel L.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	37
Pages of publication	12045 - 12048
a	7.417 ± 0.0004 Å
b	10.589 ± 0.0006 Å
c	25.5745 ± 0.0016 Å
α	90°
β	93.439 ± 0.005°
γ	90°
Cell volume	2005 ± 0.2 Å³
Cell temperature	240 ± 2 K
Ambient diffraction temperature	240 ± 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	0.1296
Residual factor for significantly intense reflections	0.094
Weighted residual factors for significantly intense reflections	0.2302
Weighted residual factors for all reflections included in the refinement	0.2448
Goodness-of-fit parameter for all reflections included in the refinement	1.538
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
241206 (current)	2019-11-25	cif/ Adding structures of 4130847 via cif-deposit CGI script.	4130847.cif