Crystallography Open Database

Information card for entry 7057672

Preview

Coordinates	7057672.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H100 B2 N12 Na2 O8
Calculated formula	C96 H100 B2 N12 Na2 O8
SMILES	[Na]123([O]4=C5N6N(C(=C(C6=[O][Na]64([O]1=C1N4N(C(=C1C)C)C(=C(C4=[O]2)C)C)([O]=C1N2N(C(=C1C)C)C(=C(C2=[O]6)C)C)[N]#CC)C)C)C(=C5C)C)([O]=C1N2N(C(=C1C)C)C(=C(C2=[O]3)C)C)[N]#CC.N#CC.N#CC.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Quenching of syn-bimane fluorescence by Na+ complexation
Authors of publication	Roy, Ankana; Das, Partha Jyoti; Diskin-Posner, Yael; Firer, Michael; Grynszpan, Flavio; Montag, Michael
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	19
Pages of publication	15541
a	14.8036 ± 0.0003 Å
b	10.3215 ± 0.0002 Å
c	28.7105 ± 0.0006 Å
α	90°
β	91.843 ± 0.002°
γ	90°
Cell volume	4384.56 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.074
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1354
Weighted residual factors for all reflections included in the refinement	0.1461
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
230321 (current)	2019-11-17	cif/ Updating files of 7057668, 7057669, 7057670, 7057671, 7057672 Original log message: Adding full bibliography for 7057668--7057672.cif.	7057672.cif
210189	2018-08-28	cif/ Adding structures of 7057668, 7057669, 7057670, 7057671, 7057672 via cif-deposit CGI script.	7057672.cif