Crystallography Open Database

Information card for entry 7126498

Preview

Coordinates	7126498.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Isocoumarin-3-acid-DAPN
Formula	C64 H38 N2 O16
Calculated formula	C64 H38 N2 O16
SMILES	o1c(C(=O)O)cc2c(c1=O)cccc2.o1c(cc2c(c1=O)cccc2)C(=O)[O-].o1c(C(=O)[O-])cc2c(c1=O)cccc2.OC(=O)c1oc(=O)c2c(c1)cccc2.[nH+]1ccc(C#Cc2c3c(C#Cc4cc[nH+]cc4)cccc3ccc2)cc1
Title of publication	Superstructural diversity in salt-cocrystals: higher-order hydrogen-bonded assemblies formed using U-shaped dications and with assistance of π<sup>-</sup>-π stacking.
Authors of publication	Yelgaonkar, Shweta P.; Kiani, Daniyal; Baltrusaitis, Jonas; MacGillivray, Leonard R.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	49
Pages of publication	6708 - 6710
a	8.8579 ± 0.0009 Å
b	15.7231 ± 0.0016 Å
c	20.017 ± 0.002 Å
α	110.471 ± 0.005°
β	93.635 ± 0.005°
γ	106.238 ± 0.005°
Cell volume	2467 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150.15 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1144
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1112
Weighted residual factors for all reflections included in the refinement	0.1325
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
253818 (current)	2020-07-06	cif/ Updating files of 7126497, 7126498, 7126499 Original log message: Adding full bibliography for 7126497--7126499.cif.	7126498.cif
251869	2020-05-07	cif/ Adding structures of 7126497, 7126498, 7126499 via cif-deposit CGI script.	7126498.cif